GENERAL INFO

Title: 000008072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -288.592450128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2328 -1.3143 -0.5862 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9203 -38.8480 -38.4768 -6.8843 1.8761 1.7192

JOB |

Energies

Energy Value Units
SCF Done: -288.592450019 Eh
Zero-point correction 0.150497 Eh
Thermal correction to Energy 0.158765 Eh
Thermal correction to Enthalpy 0.159710 Eh
Thermal correction to Gibbs Free Energy 0.117893 Eh
Sum of electronic and zero-point Energies -288.441953 Eh
Sum of electronic and thermal Energies -288.433685 Eh
Sum of electronic and thermal Enthalpies -288.432740 Eh
Sum of electronic and thermal Free Energies -288.474557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2173 -1.3387 -0.5346 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7687 -38.8870 -38.6476 -6.7584 2.1203 1.6950

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