GENERAL INFO

Title: 000264500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.296175918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8196 -1.7545 1.0223 3.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2136 -71.7242 -72.1690 8.3641 -3.5435 1.8634

JOB |

Energies

Energy Value Units
SCF Done: -503.296139138 Eh
Zero-point correction 0.243595 Eh
Thermal correction to Energy 0.254618 Eh
Thermal correction to Enthalpy 0.255562 Eh
Thermal correction to Gibbs Free Energy 0.207563 Eh
Sum of electronic and zero-point Energies -503.052544 Eh
Sum of electronic and thermal Energies -503.041522 Eh
Sum of electronic and thermal Enthalpies -503.040577 Eh
Sum of electronic and thermal Free Energies -503.088576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7725 1.8579 0.9673 3.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7236 -72.3176 -72.0821 8.7873 3.2662 -1.9948

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