GENERAL INFO

Title: 000111071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88664
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: -894.866937891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8734 -4.2009 -2.5965 5.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0593 -107.5016 -109.1266 8.8099 13.5696 -3.3448

JOB |

Energies

Energy Value Units
SCF Done: -894.866912048 Eh
Zero-point correction 0.234843 Eh
Thermal correction to Energy 0.251834 Eh
Thermal correction to Enthalpy 0.252778 Eh
Thermal correction to Gibbs Free Energy 0.185435 Eh
Sum of electronic and zero-point Energies -894.632069 Eh
Sum of electronic and thermal Energies -894.615078 Eh
Sum of electronic and thermal Enthalpies -894.614134 Eh
Sum of electronic and thermal Free Energies -894.681477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3574 2.7656 -3.8332 5.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9320 -104.6428 -109.3717 4.3983 -16.5933 0.1247

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