GENERAL INFO

Title: 000056904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -819.392225134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2816 -1.1664 0.1422 7.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2251 -92.9545 -106.3557 5.5029 -0.4375 1.4710

JOB |

Energies

Energy Value Units
SCF Done: -819.392227197 Eh
Zero-point correction 0.218029 Eh
Thermal correction to Energy 0.232518 Eh
Thermal correction to Enthalpy 0.233462 Eh
Thermal correction to Gibbs Free Energy 0.176280 Eh
Sum of electronic and zero-point Energies -819.174199 Eh
Sum of electronic and thermal Energies -819.159709 Eh
Sum of electronic and thermal Enthalpies -819.158765 Eh
Sum of electronic and thermal Free Energies -819.215947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2795 1.1831 0.1096 7.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5581 -93.1670 -106.3105 5.8734 0.4251 -1.6854

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