GENERAL INFO

Title: 000070763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46808
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: -428.389858932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1222 -1.5566 0.8731 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2931 -65.4756 -63.9020 7.1679 -4.2508 0.7201

JOB |

Energies

Energy Value Units
SCF Done: -428.389883074 Eh
Zero-point correction 0.254742 Eh
Thermal correction to Energy 0.265955 Eh
Thermal correction to Enthalpy 0.266899 Eh
Thermal correction to Gibbs Free Energy 0.217523 Eh
Sum of electronic and zero-point Energies -428.135141 Eh
Sum of electronic and thermal Energies -428.123928 Eh
Sum of electronic and thermal Enthalpies -428.122984 Eh
Sum of electronic and thermal Free Energies -428.172360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1471 -1.5619 0.8598 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0869 -65.7304 -63.8778 6.9896 -4.1274 0.7677

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