GENERAL INFO

Title: 000279763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.024582667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1252 1.4784 1.5747 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5909 -54.6814 -53.8754 5.5327 2.3629 1.4938

JOB |

Energies

Energy Value Units
SCF Done: -425.024607660 Eh
Zero-point correction 0.199570 Eh
Thermal correction to Energy 0.210041 Eh
Thermal correction to Enthalpy 0.210985 Eh
Thermal correction to Gibbs Free Energy 0.164511 Eh
Sum of electronic and zero-point Energies -424.825037 Eh
Sum of electronic and thermal Energies -424.814566 Eh
Sum of electronic and thermal Enthalpies -424.813622 Eh
Sum of electronic and thermal Free Energies -424.860097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0885 -1.3452 1.7566 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4851 -55.3423 -53.6077 5.4775 -3.2447 -1.2105

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