GENERAL INFO

Title: 000080834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1107.70392499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6205 -3.0841 0.2387 4.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3423 -129.5167 -154.4213 -8.4609 1.1150 -2.6992

JOB |

Energies

Energy Value Units
SCF Done: -1107.70389692 Eh
Zero-point correction 0.343374 Eh
Thermal correction to Energy 0.364141 Eh
Thermal correction to Enthalpy 0.365086 Eh
Thermal correction to Gibbs Free Energy 0.293545 Eh
Sum of electronic and zero-point Energies -1107.360523 Eh
Sum of electronic and thermal Energies -1107.339755 Eh
Sum of electronic and thermal Enthalpies -1107.338811 Eh
Sum of electronic and thermal Free Energies -1107.410352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6038 3.1073 0.0234 4.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6133 -129.6405 -154.6401 -8.2301 -0.0508 1.2355

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