GENERAL INFO

Title: 000262588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168314
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: -403.956532706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9794 0.5091 0.1243 3.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9414 -53.2285 -54.7373 -4.0480 4.2180 2.4380

JOB |

Energies

Energy Value Units
SCF Done: -403.956515811 Eh
Zero-point correction 0.189653 Eh
Thermal correction to Energy 0.199686 Eh
Thermal correction to Enthalpy 0.200630 Eh
Thermal correction to Gibbs Free Energy 0.153945 Eh
Sum of electronic and zero-point Energies -403.766862 Eh
Sum of electronic and thermal Energies -403.756830 Eh
Sum of electronic and thermal Enthalpies -403.755885 Eh
Sum of electronic and thermal Free Energies -403.802570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8628 -0.8623 0.4599 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5432 -59.0806 -54.5888 -5.8831 2.3791 4.4985

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