GENERAL INFO

Title: 000140922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73760
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: -424.973722883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0330 0.1001 -3.4304 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3972 -55.5057 -60.1177 -0.0267 -0.1056 0.0326

JOB |

Energies

Energy Value Units
SCF Done: -424.973724564 Eh
Zero-point correction 0.198082 Eh
Thermal correction to Energy 0.208642 Eh
Thermal correction to Enthalpy 0.209587 Eh
Thermal correction to Gibbs Free Energy 0.163387 Eh
Sum of electronic and zero-point Energies -424.775643 Eh
Sum of electronic and thermal Energies -424.765082 Eh
Sum of electronic and thermal Enthalpies -424.764138 Eh
Sum of electronic and thermal Free Energies -424.810337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0044 -3.4319 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3980 -55.5057 -60.3707 -0.0959 0.0019 0.0080

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