GENERAL INFO

Title: 000001368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -667.509442934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5886 -0.4140 -0.7001 1.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6057 -71.1250 -83.6245 5.3811 -10.6812 3.3084

JOB |

Energies

Energy Value Units
SCF Done: -667.509505892 Eh
Zero-point correction 0.210199 Eh
Thermal correction to Energy 0.223310 Eh
Thermal correction to Enthalpy 0.224254 Eh
Thermal correction to Gibbs Free Energy 0.169945 Eh
Sum of electronic and zero-point Energies -667.299307 Eh
Sum of electronic and thermal Energies -667.286196 Eh
Sum of electronic and thermal Enthalpies -667.285252 Eh
Sum of electronic and thermal Free Energies -667.339561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 -0.2391 -0.8255 1.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2832 -72.9122 -82.1181 7.6225 -8.5782 6.1435

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