GENERAL INFO

Title: 000151340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94436
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: -577.195122579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7328 -1.6638 2.4394 3.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0712 -69.3058 -83.0668 7.4124 12.1434 -1.5865

JOB |

Energies

Energy Value Units
SCF Done: -577.195102971 Eh
Zero-point correction 0.222755 Eh
Thermal correction to Energy 0.235758 Eh
Thermal correction to Enthalpy 0.236703 Eh
Thermal correction to Gibbs Free Energy 0.180794 Eh
Sum of electronic and zero-point Energies -576.972348 Eh
Sum of electronic and thermal Energies -576.959345 Eh
Sum of electronic and thermal Enthalpies -576.958400 Eh
Sum of electronic and thermal Free Energies -577.014309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7670 -2.0228 -2.1239 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1893 -69.6446 -83.5180 -5.4534 13.1477 -0.4887

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