GENERAL INFO

Title: 000065182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1031.53082464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2702 3.2271 -0.1597 10.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5751 -141.2291 -144.8935 -20.2102 1.0044 -0.1334

JOB |

Energies

Energy Value Units
SCF Done: -1031.53078691 Eh
Zero-point correction 0.331750 Eh
Thermal correction to Energy 0.352099 Eh
Thermal correction to Enthalpy 0.353044 Eh
Thermal correction to Gibbs Free Energy 0.282657 Eh
Sum of electronic and zero-point Energies -1031.199037 Eh
Sum of electronic and thermal Energies -1031.178687 Eh
Sum of electronic and thermal Enthalpies -1031.177743 Eh
Sum of electronic and thermal Free Energies -1031.248130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2739 -3.1968 -0.3835 10.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0807 -141.0635 -144.8922 -20.6753 -2.0529 0.2137

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