GENERAL INFO

Title: 000007403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.285909418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6298 1.3384 -0.0002 2.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4453 -76.4517 -80.4289 7.9456 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -577.285907828 Eh
Zero-point correction 0.222565 Eh
Thermal correction to Energy 0.235644 Eh
Thermal correction to Enthalpy 0.236588 Eh
Thermal correction to Gibbs Free Energy 0.183184 Eh
Sum of electronic and zero-point Energies -577.063342 Eh
Sum of electronic and thermal Energies -577.050264 Eh
Sum of electronic and thermal Enthalpies -577.049320 Eh
Sum of electronic and thermal Free Energies -577.102723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6188 1.3598 0.0002 2.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7632 -76.6341 -80.4289 -8.0872 -0.0002 -0.0003

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