GENERAL INFO

Title: /116 116_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476535
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H36BNP
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: -1736.70827148 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 -3.8185 1.3877 4.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2003 -212.6339 -218.7475 -3.6000 -3.1482 0.8135

JOB |

Energies

Energy Value Units
SCF Done: -1736.70827148 Eh
Zero-point correction 0.611803 Eh
Thermal correction to Energy 0.647862 Eh
Thermal correction to Enthalpy 0.648807 Eh
Thermal correction to Gibbs Free Energy 0.540232 Eh
Sum of electronic and zero-point Energies -1736.096469 Eh
Sum of electronic and thermal Energies -1736.060409 Eh
Sum of electronic and thermal Enthalpies -1736.059465 Eh
Sum of electronic and thermal Free Energies -1736.168039 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 -3.8185 1.3877 4.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2004 -212.6339 -218.7476 -3.6000 -3.1482 0.8135

JOB |

Energies

Energy Value Units
SCF Done: -1738.29620861 Eh

Energy Value Units
HF -1738.2962086 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5066 -3.7914 1.4766 4.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5534 -213.6671 -219.8466 -3.5474 -3.3266 0.9551

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