GENERAL INFO

Title: 000070064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 1
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: -937.954426665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4248 -1.1510 0.0011 1.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0366 -125.4150 -134.0173 -7.2547 0.0091 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -937.954431056 Eh
Zero-point correction 0.294727 Eh
Thermal correction to Energy 0.311817 Eh
Thermal correction to Enthalpy 0.312762 Eh
Thermal correction to Gibbs Free Energy 0.247568 Eh
Sum of electronic and zero-point Energies -937.659704 Eh
Sum of electronic and thermal Energies -937.642614 Eh
Sum of electronic and thermal Enthalpies -937.641670 Eh
Sum of electronic and thermal Free Energies -937.706863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4158 -1.1620 0.0003 1.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9117 -125.5918 -134.0175 -7.1772 0.0031 0.0033

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