GENERAL INFO

Title: 000137457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.933212379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1925 0.2404 0.0821 1.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9330 -55.8823 -55.1037 -0.1165 1.5023 0.2484

JOB |

Energies

Energy Value Units
SCF Done: -403.933213649 Eh
Zero-point correction 0.191726 Eh
Thermal correction to Energy 0.200772 Eh
Thermal correction to Enthalpy 0.201716 Eh
Thermal correction to Gibbs Free Energy 0.157919 Eh
Sum of electronic and zero-point Energies -403.741487 Eh
Sum of electronic and thermal Energies -403.732442 Eh
Sum of electronic and thermal Enthalpies -403.731498 Eh
Sum of electronic and thermal Free Energies -403.775294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1889 0.2510 0.0991 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9793 -55.8981 -55.0613 -0.1189 1.5380 0.2560

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