GENERAL INFO

Title: 000063757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -955.453978033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1074 -1.2427 1.9670 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8584 -132.1484 -122.7785 -1.1841 10.7742 4.7299

JOB |

Energies

Energy Value Units
SCF Done: -955.453977444 Eh
Zero-point correction 0.317482 Eh
Thermal correction to Energy 0.338027 Eh
Thermal correction to Enthalpy 0.338971 Eh
Thermal correction to Gibbs Free Energy 0.267410 Eh
Sum of electronic and zero-point Energies -955.136495 Eh
Sum of electronic and thermal Energies -955.115950 Eh
Sum of electronic and thermal Enthalpies -955.115006 Eh
Sum of electronic and thermal Free Energies -955.186568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1071 1.2099 -1.9877 3.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3009 -131.9756 -123.1052 0.8649 -10.5244 4.9428

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