GENERAL INFO

Title: 000231178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.066688878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 2.1232 -0.0905 2.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1946 -76.4779 -77.6266 13.1985 -0.7297 -0.3530

JOB |

Energies

Energy Value Units
SCF Done: -576.066706074 Eh
Zero-point correction 0.201678 Eh
Thermal correction to Energy 0.213561 Eh
Thermal correction to Enthalpy 0.214505 Eh
Thermal correction to Gibbs Free Energy 0.163688 Eh
Sum of electronic and zero-point Energies -575.865028 Eh
Sum of electronic and thermal Energies -575.853145 Eh
Sum of electronic and thermal Enthalpies -575.852201 Eh
Sum of electronic and thermal Free Energies -575.903018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7015 2.1515 -0.0327 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2474 -77.1770 -77.6198 12.8369 -0.6123 -0.6014

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