GENERAL INFO

Title: 000000857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -441.077439602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 -1.1036 -0.8057 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1599 -54.0632 -55.8330 -6.6950 -0.6545 -2.5890

JOB |

Energies

Energy Value Units
SCF Done: -441.077401561 Eh
Zero-point correction 0.187647 Eh
Thermal correction to Energy 0.198839 Eh
Thermal correction to Enthalpy 0.199783 Eh
Thermal correction to Gibbs Free Energy 0.150242 Eh
Sum of electronic and zero-point Energies -440.889755 Eh
Sum of electronic and thermal Energies -440.878563 Eh
Sum of electronic and thermal Enthalpies -440.877619 Eh
Sum of electronic and thermal Free Energies -440.927159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 -1.1679 -0.8270 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0307 -54.6405 -55.7334 -6.6975 -0.4921 -3.1880

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