GENERAL INFO

Title: 000249875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152985
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: -403.928287880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3712 0.8462 -0.4224 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3883 -50.0423 -58.1107 0.0756 -2.2260 1.1909

JOB |

Energies

Energy Value Units
SCF Done: -403.928277923 Eh
Zero-point correction 0.190556 Eh
Thermal correction to Energy 0.199993 Eh
Thermal correction to Enthalpy 0.200937 Eh
Thermal correction to Gibbs Free Energy 0.156249 Eh
Sum of electronic and zero-point Energies -403.737722 Eh
Sum of electronic and thermal Energies -403.728285 Eh
Sum of electronic and thermal Enthalpies -403.727341 Eh
Sum of electronic and thermal Free Energies -403.772028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3583 -0.8897 0.4048 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6729 -49.9966 -58.2134 0.2417 2.2616 0.9456

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