GENERAL INFO

Title: 000094887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -616.524444445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4160 -0.8807 -1.3369 1.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6971 -85.7280 -84.8181 2.2732 3.3237 1.0818

JOB |

Energies

Energy Value Units
SCF Done: -616.524427387 Eh
Zero-point correction 0.249934 Eh
Thermal correction to Energy 0.264120 Eh
Thermal correction to Enthalpy 0.265064 Eh
Thermal correction to Gibbs Free Energy 0.207006 Eh
Sum of electronic and zero-point Energies -616.274493 Eh
Sum of electronic and thermal Energies -616.260307 Eh
Sum of electronic and thermal Enthalpies -616.259363 Eh
Sum of electronic and thermal Free Energies -616.317421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 1.5915 0.0956 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7274 -83.5085 -86.4247 -3.9611 -0.7052 0.1778

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