GENERAL INFO

Title: 000085037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.028775465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.6526 -1.8366 1.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1561 -94.9779 -100.4355 1.7546 5.1911 -0.2037

JOB |

Energies

Energy Value Units
SCF Done: -695.028742641 Eh
Zero-point correction 0.306343 Eh
Thermal correction to Energy 0.323915 Eh
Thermal correction to Enthalpy 0.324859 Eh
Thermal correction to Gibbs Free Energy 0.257091 Eh
Sum of electronic and zero-point Energies -694.722399 Eh
Sum of electronic and thermal Energies -694.704828 Eh
Sum of electronic and thermal Enthalpies -694.703884 Eh
Sum of electronic and thermal Free Energies -694.771651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1531 1.3866 -1.3611 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0509 -95.1571 -98.7294 4.6708 -4.2579 1.5267

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