GENERAL INFO

Title: 000075725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2
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: -401.823553036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0577 -0.1944 1.6057 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2774 -46.2503 -51.5546 0.7474 5.0291 -2.8271

JOB |

Energies

Energy Value Units
SCF Done: -401.823547280 Eh
Zero-point correction 0.159002 Eh
Thermal correction to Energy 0.168102 Eh
Thermal correction to Enthalpy 0.169046 Eh
Thermal correction to Gibbs Free Energy 0.125942 Eh
Sum of electronic and zero-point Energies -401.664545 Eh
Sum of electronic and thermal Energies -401.655445 Eh
Sum of electronic and thermal Enthalpies -401.654501 Eh
Sum of electronic and thermal Free Energies -401.697605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0673 -0.4428 -1.5552 1.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9125 -45.5252 -52.6075 -0.3485 4.6702 2.5176

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