GENERAL INFO

Title: 000136553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -617.731738507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4867 1.8218 -0.0020 1.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0570 -88.8354 -82.7419 6.8667 -0.0264 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -617.731730357 Eh
Zero-point correction 0.279165 Eh
Thermal correction to Energy 0.291331 Eh
Thermal correction to Enthalpy 0.292275 Eh
Thermal correction to Gibbs Free Energy 0.240805 Eh
Sum of electronic and zero-point Energies -617.452566 Eh
Sum of electronic and thermal Energies -617.440399 Eh
Sum of electronic and thermal Enthalpies -617.439455 Eh
Sum of electronic and thermal Free Energies -617.490925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4605 -1.8287 0.0022 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8216 -89.1052 -82.7419 6.6390 -0.0003 -0.0043

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