GENERAL INFO

Title: 000179174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 3
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: -1182.76318624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8527 -0.2242 2.9370 3.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4318 -150.2890 -156.4642 2.8442 -5.8952 0.5894

JOB |

Energies

Energy Value Units
SCF Done: -1182.76316606 Eh
Zero-point correction 0.345352 Eh
Thermal correction to Energy 0.369169 Eh
Thermal correction to Enthalpy 0.370113 Eh
Thermal correction to Gibbs Free Energy 0.284740 Eh
Sum of electronic and zero-point Energies -1182.417814 Eh
Sum of electronic and thermal Energies -1182.393998 Eh
Sum of electronic and thermal Enthalpies -1182.393053 Eh
Sum of electronic and thermal Free Energies -1182.478426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8038 0.3102 -2.9598 3.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4347 -149.8206 -155.8710 -2.8918 -6.9818 1.8018

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