GENERAL INFO

Title: 000000118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 1
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: -287.399753331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3605 1.7853 0.0069 1.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4697 -36.1812 -34.5305 -9.8515 -0.2742 -0.0869

JOB |

Energies

Energy Value Units
SCF Done: -287.399765221 Eh
Zero-point correction 0.127226 Eh
Thermal correction to Energy 0.135011 Eh
Thermal correction to Enthalpy 0.135955 Eh
Thermal correction to Gibbs Free Energy 0.094791 Eh
Sum of electronic and zero-point Energies -287.272540 Eh
Sum of electronic and thermal Energies -287.264754 Eh
Sum of electronic and thermal Enthalpies -287.263810 Eh
Sum of electronic and thermal Free Energies -287.304974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2800 1.7995 0.0213 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5943 -37.0877 -34.5278 10.5150 -0.0568 0.0074

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