GENERAL INFO

Title: 000105228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -819.648432253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3986 1.4592 -0.4422 2.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5724 -98.4082 -99.7189 -2.9301 3.1488 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -819.648430346 Eh
Zero-point correction 0.228126 Eh
Thermal correction to Energy 0.245470 Eh
Thermal correction to Enthalpy 0.246414 Eh
Thermal correction to Gibbs Free Energy 0.178782 Eh
Sum of electronic and zero-point Energies -819.420304 Eh
Sum of electronic and thermal Energies -819.402960 Eh
Sum of electronic and thermal Enthalpies -819.402016 Eh
Sum of electronic and thermal Free Energies -819.469648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4410 -1.4550 0.0424 2.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3604 -98.1847 -99.8319 -4.7698 0.1279 -0.0616

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