GENERAL INFO

Title: 000024004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17901
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: -349.896575834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6191 0.6037 0.8388 1.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2643 -46.7550 -50.6033 0.0426 -1.4832 2.0497

JOB |

Energies

Energy Value Units
SCF Done: -349.896585415 Eh
Zero-point correction 0.198153 Eh
Thermal correction to Energy 0.206709 Eh
Thermal correction to Enthalpy 0.207653 Eh
Thermal correction to Gibbs Free Energy 0.165808 Eh
Sum of electronic and zero-point Energies -349.698433 Eh
Sum of electronic and thermal Energies -349.689876 Eh
Sum of electronic and thermal Enthalpies -349.688932 Eh
Sum of electronic and thermal Free Energies -349.730777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6208 0.5831 0.8501 1.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1507 -46.7492 -50.6609 0.1543 -1.4899 2.0509

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