GENERAL INFO

Title: 000011271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7347
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: -349.894104342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0029 2.9883 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3517 -50.0953 -55.7694 -0.5942 0.0007 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -349.894084008 Eh
Zero-point correction 0.193935 Eh
Thermal correction to Energy 0.204624 Eh
Thermal correction to Enthalpy 0.205568 Eh
Thermal correction to Gibbs Free Energy 0.157953 Eh
Sum of electronic and zero-point Energies -349.700149 Eh
Sum of electronic and thermal Energies -349.689460 Eh
Sum of electronic and thermal Enthalpies -349.688516 Eh
Sum of electronic and thermal Free Energies -349.736131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0014 -2.9882 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3728 -50.0743 -55.9172 0.6239 0.0004 0.0031

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