GENERAL INFO

Title: 000020360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.021793761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8299 -0.7159 0.0842 1.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2570 -54.1164 -60.1653 4.1788 -1.7120 2.3184

JOB |

Energies

Energy Value Units
SCF Done: -425.021802842 Eh
Zero-point correction 0.200130 Eh
Thermal correction to Energy 0.210594 Eh
Thermal correction to Enthalpy 0.211538 Eh
Thermal correction to Gibbs Free Energy 0.163822 Eh
Sum of electronic and zero-point Energies -424.821673 Eh
Sum of electronic and thermal Energies -424.811209 Eh
Sum of electronic and thermal Enthalpies -424.810265 Eh
Sum of electronic and thermal Free Energies -424.857981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8156 -0.7096 0.2004 1.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3204 -53.3188 -60.7979 3.9367 -2.3683 1.1407

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