GENERAL INFO

Title: 000062469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44294
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: -655.776368053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3075 -0.4243 -1.7463 1.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9606 -79.9189 -93.1249 1.1284 -1.0213 -2.3027

JOB |

Energies

Energy Value Units
SCF Done: -655.776315855 Eh
Zero-point correction 0.278870 Eh
Thermal correction to Energy 0.295045 Eh
Thermal correction to Enthalpy 0.295989 Eh
Thermal correction to Gibbs Free Energy 0.232573 Eh
Sum of electronic and zero-point Energies -655.497446 Eh
Sum of electronic and thermal Energies -655.481271 Eh
Sum of electronic and thermal Enthalpies -655.480326 Eh
Sum of electronic and thermal Free Energies -655.543743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3865 0.5846 -1.6832 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7572 -80.5902 -92.8822 1.7994 0.7458 3.2581

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