GENERAL INFO

Title: 000167453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 4
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: -894.614085054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7466 1.2473 1.9291 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8475 -119.6620 -111.1379 -10.4726 3.6761 0.9693

JOB |

Energies

Energy Value Units
SCF Done: -894.614112324 Eh
Zero-point correction 0.220248 Eh
Thermal correction to Energy 0.236213 Eh
Thermal correction to Enthalpy 0.237158 Eh
Thermal correction to Gibbs Free Energy 0.177603 Eh
Sum of electronic and zero-point Energies -894.393865 Eh
Sum of electronic and thermal Energies -894.377899 Eh
Sum of electronic and thermal Enthalpies -894.376955 Eh
Sum of electronic and thermal Free Energies -894.436509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7042 0.8220 -2.1983 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8336 -121.1433 -110.5158 7.9257 0.1066 -0.4238

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