GENERAL INFO

Title: 000270626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172706
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: -503.288268601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 -0.9223 -0.0001 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1276 -65.8300 -77.3730 -5.1397 0.0011 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -503.288254299 Eh
Zero-point correction 0.240385 Eh
Thermal correction to Energy 0.253116 Eh
Thermal correction to Enthalpy 0.254060 Eh
Thermal correction to Gibbs Free Energy 0.201569 Eh
Sum of electronic and zero-point Energies -503.047869 Eh
Sum of electronic and thermal Energies -503.035138 Eh
Sum of electronic and thermal Enthalpies -503.034194 Eh
Sum of electronic and thermal Free Energies -503.086685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3278 0.7058 0.0003 1.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1967 -67.7426 -77.3728 4.9643 0.0002 -0.0004

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