GENERAL INFO

Title: 000250505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.157293300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2276 -0.4427 -0.0101 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0332 -56.1034 -64.0346 1.6690 -1.0987 -1.1235

JOB |

Energies

Energy Value Units
SCF Done: -443.157308089 Eh
Zero-point correction 0.214731 Eh
Thermal correction to Energy 0.227653 Eh
Thermal correction to Enthalpy 0.228598 Eh
Thermal correction to Gibbs Free Energy 0.173675 Eh
Sum of electronic and zero-point Energies -442.942577 Eh
Sum of electronic and thermal Energies -442.929655 Eh
Sum of electronic and thermal Enthalpies -442.928711 Eh
Sum of electronic and thermal Free Energies -442.983633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2398 0.4079 0.0060 1.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1719 -56.4128 -63.8561 -1.7656 1.2500 -1.7001

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