GENERAL INFO

Title: 000011371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7272
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: -894.668304277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.1979 -0.0010 2.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0089 -96.6089 -110.6246 -0.0029 0.4877 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -894.668302726 Eh
Zero-point correction 0.222194 Eh
Thermal correction to Energy 0.238059 Eh
Thermal correction to Enthalpy 0.239003 Eh
Thermal correction to Gibbs Free Energy 0.178156 Eh
Sum of electronic and zero-point Energies -894.446109 Eh
Sum of electronic and thermal Energies -894.430244 Eh
Sum of electronic and thermal Enthalpies -894.429299 Eh
Sum of electronic and thermal Free Energies -894.490147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.1978 0.0008 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9987 -96.1328 -110.6347 0.0034 0.2601 -0.0039

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