GENERAL INFO

Title: 000075788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -578.437169011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5503 -0.1157 0.0025 0.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9606 -61.5099 -81.5808 3.9528 -0.1361 0.1182

JOB |

Energies

Energy Value Units
SCF Done: -578.437124419 Eh
Zero-point correction 0.244220 Eh
Thermal correction to Energy 0.258670 Eh
Thermal correction to Enthalpy 0.259614 Eh
Thermal correction to Gibbs Free Energy 0.202455 Eh
Sum of electronic and zero-point Energies -578.192905 Eh
Sum of electronic and thermal Energies -578.178455 Eh
Sum of electronic and thermal Enthalpies -578.177510 Eh
Sum of electronic and thermal Free Energies -578.234669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5434 -0.1440 0.0012 0.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9194 -67.3592 -81.5820 -7.6599 -0.0175 0.0011

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