GENERAL INFO

Title: 000140615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72566
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: -502.332599733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9214 -1.5704 -0.6343 1.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1438 -71.9584 -67.3085 3.4212 2.0127 -2.0175

JOB |

Energies

Energy Value Units
SCF Done: -502.332599953 Eh
Zero-point correction 0.231253 Eh
Thermal correction to Energy 0.245347 Eh
Thermal correction to Enthalpy 0.246291 Eh
Thermal correction to Gibbs Free Energy 0.187669 Eh
Sum of electronic and zero-point Energies -502.101347 Eh
Sum of electronic and thermal Energies -502.087253 Eh
Sum of electronic and thermal Enthalpies -502.086309 Eh
Sum of electronic and thermal Free Energies -502.144931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 -1.6000 0.5452 1.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3735 -71.6747 -67.3571 4.0697 -0.7739 2.0565

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