GENERAL INFO

Title: 000170314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102479
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: -895.833870920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4331 7.7930 0.7083 9.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8529 -108.3822 -110.3036 -5.1872 -2.2801 -0.5007

JOB |

Energies

Energy Value Units
SCF Done: -895.833876173 Eh
Zero-point correction 0.245249 Eh
Thermal correction to Energy 0.261696 Eh
Thermal correction to Enthalpy 0.262640 Eh
Thermal correction to Gibbs Free Energy 0.200536 Eh
Sum of electronic and zero-point Energies -895.588627 Eh
Sum of electronic and thermal Energies -895.572180 Eh
Sum of electronic and thermal Enthalpies -895.571236 Eh
Sum of electronic and thermal Free Energies -895.633340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5544 7.6952 -0.8266 9.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6108 -109.2739 -110.2895 4.8713 -2.2824 0.7471

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