GENERAL INFO

Title: 000262358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO5
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: -894.842459579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1781 3.1974 3.8852 9.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9260 -87.7552 -107.9659 3.7205 4.7002 -1.5917

JOB |

Energies

Energy Value Units
SCF Done: -894.842435431 Eh
Zero-point correction 0.231615 Eh
Thermal correction to Energy 0.250825 Eh
Thermal correction to Enthalpy 0.251769 Eh
Thermal correction to Gibbs Free Energy 0.181770 Eh
Sum of electronic and zero-point Energies -894.610820 Eh
Sum of electronic and thermal Energies -894.591611 Eh
Sum of electronic and thermal Enthalpies -894.590667 Eh
Sum of electronic and thermal Free Energies -894.660666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4668 3.1340 -3.2704 9.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6164 -88.0526 -108.4803 -4.8480 4.7350 2.9367

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