GENERAL INFO

Title: 000181255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.345244883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 -1.5109 0.3484 1.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2867 -63.4111 -71.6470 -1.8611 -2.5306 0.3604

JOB |

Energies

Energy Value Units
SCF Done: -502.345229989 Eh
Zero-point correction 0.236351 Eh
Thermal correction to Energy 0.247257 Eh
Thermal correction to Enthalpy 0.248202 Eh
Thermal correction to Gibbs Free Energy 0.200735 Eh
Sum of electronic and zero-point Energies -502.108879 Eh
Sum of electronic and thermal Energies -502.097973 Eh
Sum of electronic and thermal Enthalpies -502.097028 Eh
Sum of electronic and thermal Free Energies -502.144495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5605 -1.5464 -0.3450 1.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1200 -63.5209 -71.5678 1.8568 -2.6681 -0.3080

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