GENERAL INFO

Title: 000249917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.471376257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6894 0.5501 -1.4795 2.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1502 -76.6056 -86.6527 1.1449 6.1741 -5.9098

JOB |

Energies

Energy Value Units
SCF Done: -616.471409337 Eh
Zero-point correction 0.249452 Eh
Thermal correction to Energy 0.264641 Eh
Thermal correction to Enthalpy 0.265585 Eh
Thermal correction to Gibbs Free Energy 0.205246 Eh
Sum of electronic and zero-point Energies -616.221958 Eh
Sum of electronic and thermal Energies -616.206768 Eh
Sum of electronic and thermal Enthalpies -616.205824 Eh
Sum of electronic and thermal Free Energies -616.266163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 -1.4654 -1.2563 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1650 -78.2473 -86.2791 -5.7552 -7.1008 1.5618

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