GENERAL INFO

Title: 000040920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1
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: -349.851760852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6236 -2.6074 -0.1212 2.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6120 -58.0202 -48.8235 -3.6270 0.6787 -0.4606

JOB |

Energies

Energy Value Units
SCF Done: -349.851763483 Eh
Zero-point correction 0.194991 Eh
Thermal correction to Energy 0.205070 Eh
Thermal correction to Enthalpy 0.206015 Eh
Thermal correction to Gibbs Free Energy 0.159296 Eh
Sum of electronic and zero-point Energies -349.656772 Eh
Sum of electronic and thermal Energies -349.646693 Eh
Sum of electronic and thermal Enthalpies -349.645749 Eh
Sum of electronic and thermal Free Energies -349.692467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 2.6096 -0.1625 2.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5811 -58.3179 -48.8544 -3.6744 -0.6085 0.6159

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