GENERAL INFO

Title: 000122691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 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: -972.868976619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1728 4.4511 0.5363 7.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0959 -113.9166 -126.0650 -14.3690 1.4298 -2.2560

JOB |

Energies

Energy Value Units
SCF Done: -972.868988596 Eh
Zero-point correction 0.263169 Eh
Thermal correction to Energy 0.281118 Eh
Thermal correction to Enthalpy 0.282062 Eh
Thermal correction to Gibbs Free Energy 0.217148 Eh
Sum of electronic and zero-point Energies -972.605820 Eh
Sum of electronic and thermal Energies -972.587870 Eh
Sum of electronic and thermal Enthalpies -972.586926 Eh
Sum of electronic and thermal Free Energies -972.651840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8003 -3.4463 -0.2841 7.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1480 -110.1572 -125.9917 12.7378 -1.4890 -2.5417

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