GENERAL INFO

Title: 000006760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -895.747196868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5678 4.5076 0.6333 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0106 -101.5736 -112.6121 1.2995 3.0013 -3.6223

JOB |

Energies

Energy Value Units
SCF Done: -895.747145407 Eh
Zero-point correction 0.242458 Eh
Thermal correction to Energy 0.259701 Eh
Thermal correction to Enthalpy 0.260645 Eh
Thermal correction to Gibbs Free Energy 0.197434 Eh
Sum of electronic and zero-point Energies -895.504687 Eh
Sum of electronic and thermal Energies -895.487445 Eh
Sum of electronic and thermal Enthalpies -895.486501 Eh
Sum of electronic and thermal Free Energies -895.549711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7764 -4.3030 1.0443 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7417 -101.7853 -113.2161 1.4323 -1.5560 2.8244

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