GENERAL INFO

Title: 000140909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.787510315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 -3.7416 -0.4006 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3006 -93.0693 -92.9494 -8.1469 -0.7442 -0.7683

JOB |

Energies

Energy Value Units
SCF Done: -655.787514335 Eh
Zero-point correction 0.277286 Eh
Thermal correction to Energy 0.293113 Eh
Thermal correction to Enthalpy 0.294057 Eh
Thermal correction to Gibbs Free Energy 0.234414 Eh
Sum of electronic and zero-point Energies -655.510228 Eh
Sum of electronic and thermal Energies -655.494402 Eh
Sum of electronic and thermal Enthalpies -655.493458 Eh
Sum of electronic and thermal Free Energies -655.553101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7885 -3.7721 -0.0011 4.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3178 -93.1967 -92.8036 -8.2385 -0.0187 0.0331

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