GENERAL INFO

Title: /142 142_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477090
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H42BN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.88638343 Eh

Spin

S^2

S**2 before annihilation = 0.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -1.3266 0.8092 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5096 -212.1368 -221.6211 7.8941 -8.8651 -1.9954

JOB |

Energies

Energy Value Units
SCF Done: -1491.88638343 Eh
Zero-point correction 0.689679 Eh
Thermal correction to Energy 0.729070 Eh
Thermal correction to Enthalpy 0.730014 Eh
Thermal correction to Gibbs Free Energy 0.614347 Eh
Sum of electronic and zero-point Energies -1491.196705 Eh
Sum of electronic and thermal Energies -1491.157313 Eh
Sum of electronic and thermal Enthalpies -1491.156369 Eh
Sum of electronic and thermal Free Energies -1491.272036 Eh

Spin

S^2

S**2 before annihilation = 0.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8460 -1.3266 0.8092 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5096 -212.1369 -221.6211 7.8941 -8.8650 -1.9954

JOB |

Energies

Energy Value Units
SCF Done: -1493.45570978 Eh

Energy Value Units
HF -1493.4557098 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7805 -1.3016 0.8121 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7609 -213.6539 -223.0994 7.8509 -8.7445 -1.8050

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