GENERAL INFO

Title: 000101921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.399832041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6633 -1.7911 1.0503 2.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4819 -71.5845 -61.6374 -2.8594 2.2006 4.1343

JOB |

Energies

Energy Value Units
SCF Done: -428.399776551 Eh
Zero-point correction 0.252502 Eh
Thermal correction to Energy 0.264003 Eh
Thermal correction to Enthalpy 0.264947 Eh
Thermal correction to Gibbs Free Energy 0.217013 Eh
Sum of electronic and zero-point Energies -428.147275 Eh
Sum of electronic and thermal Energies -428.135773 Eh
Sum of electronic and thermal Enthalpies -428.134829 Eh
Sum of electronic and thermal Free Energies -428.182764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6004 -1.8072 -1.0605 2.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2907 -71.7648 -61.7108 2.6454 2.1115 -4.2801

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