GENERAL INFO

Title: 000069013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.589173577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3969 0.3050 -1.6356 1.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5696 -62.1678 -69.4172 -1.8636 -0.9070 -1.4203

JOB |

Energies

Energy Value Units
SCF Done: -429.589123030 Eh
Zero-point correction 0.272824 Eh
Thermal correction to Energy 0.286444 Eh
Thermal correction to Enthalpy 0.287388 Eh
Thermal correction to Gibbs Free Energy 0.233364 Eh
Sum of electronic and zero-point Energies -429.316299 Eh
Sum of electronic and thermal Energies -429.302679 Eh
Sum of electronic and thermal Enthalpies -429.301735 Eh
Sum of electronic and thermal Free Energies -429.355759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4068 -0.3570 -1.6227 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7064 -61.9749 -69.4706 -1.7489 1.0281 1.2143

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