GENERAL INFO

Title: /75 75_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475622
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H32BN2O2
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: -1103.14525598 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2667 1.4151 -2.9557 7.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3574 -147.0636 -151.1260 -0.5646 0.3774 0.4661

JOB |

Energies

Energy Value Units
SCF Done: -1103.14525598 Eh
Zero-point correction 0.500946 Eh
Thermal correction to Energy 0.529968 Eh
Thermal correction to Enthalpy 0.530912 Eh
Thermal correction to Gibbs Free Energy 0.438338 Eh
Sum of electronic and zero-point Energies -1102.644310 Eh
Sum of electronic and thermal Energies -1102.615288 Eh
Sum of electronic and thermal Enthalpies -1102.614344 Eh
Sum of electronic and thermal Free Energies -1102.706918 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2667 1.4151 -2.9557 7.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3574 -147.0636 -151.1260 -0.5646 0.3774 0.4662

JOB |

Energies

Energy Value Units
SCF Done: -1104.33751436 Eh

Energy Value Units
HF -1104.3375144 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3766 1.4133 -2.8178 7.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3922 -148.4588 -152.1236 -0.3405 0.1804 0.4069

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