GENERAL INFO

Title: 000080790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.298610327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.0232 1.7037 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9565 -68.2032 -77.3947 0.6712 -3.7341 -2.0481

JOB |

Energies

Energy Value Units
SCF Done: -503.298608383 Eh
Zero-point correction 0.239285 Eh
Thermal correction to Energy 0.252053 Eh
Thermal correction to Enthalpy 0.252997 Eh
Thermal correction to Gibbs Free Energy 0.200365 Eh
Sum of electronic and zero-point Energies -503.059323 Eh
Sum of electronic and thermal Energies -503.046555 Eh
Sum of electronic and thermal Enthalpies -503.045611 Eh
Sum of electronic and thermal Free Energies -503.098243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.0243 -1.7038 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8801 -68.2012 -77.5396 -0.6911 -3.6453 1.9217

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