GENERAL INFO

Title: 000082195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52425
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: -819.429337805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4123 1.8655 0.0029 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7242 -114.5598 -96.3652 -13.2499 0.0378 -0.0263

JOB |

Energies

Energy Value Units
SCF Done: -819.429339723 Eh
Zero-point correction 0.213375 Eh
Thermal correction to Energy 0.227928 Eh
Thermal correction to Enthalpy 0.228872 Eh
Thermal correction to Gibbs Free Energy 0.169501 Eh
Sum of electronic and zero-point Energies -819.215965 Eh
Sum of electronic and thermal Energies -819.201412 Eh
Sum of electronic and thermal Enthalpies -819.200468 Eh
Sum of electronic and thermal Free Energies -819.259839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3820 -1.9196 0.0074 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9073 -114.6469 -96.3654 -12.9650 -0.0133 0.0618

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