GENERAL INFO

Title: 000236116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO
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: -403.888097169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8793 0.2764 -1.4748 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9537 -56.7620 -53.3450 -1.4734 -2.9394 -0.4204

JOB |

Energies

Energy Value Units
SCF Done: -403.888107296 Eh
Zero-point correction 0.186942 Eh
Thermal correction to Energy 0.197470 Eh
Thermal correction to Enthalpy 0.198414 Eh
Thermal correction to Gibbs Free Energy 0.150832 Eh
Sum of electronic and zero-point Energies -403.701165 Eh
Sum of electronic and thermal Energies -403.690638 Eh
Sum of electronic and thermal Enthalpies -403.689693 Eh
Sum of electronic and thermal Free Energies -403.737275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8752 0.1245 -1.5007 2.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9141 -56.8306 -53.3407 -2.0990 2.5048 -0.3925

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