GENERAL INFO

Title: 000177042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 5
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: -894.856872666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7553 1.4623 -3.5913 5.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1795 -94.3918 -104.0170 -1.9449 10.0533 5.0418

JOB |

Energies

Energy Value Units
SCF Done: -894.856863306 Eh
Zero-point correction 0.234496 Eh
Thermal correction to Energy 0.252146 Eh
Thermal correction to Enthalpy 0.253090 Eh
Thermal correction to Gibbs Free Energy 0.187880 Eh
Sum of electronic and zero-point Energies -894.622368 Eh
Sum of electronic and thermal Energies -894.604717 Eh
Sum of electronic and thermal Enthalpies -894.603773 Eh
Sum of electronic and thermal Free Energies -894.668983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6664 1.8583 -3.4988 5.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6708 -93.7491 -104.5085 -1.5576 10.0689 3.7682

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