GENERAL INFO

Title: 000221285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.216479446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8877 -1.8887 1.8784 3.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3952 -63.0647 -87.4463 -4.7875 -1.3618 1.3139

JOB |

Energies

Energy Value Units
SCF Done: -577.216468343 Eh
Zero-point correction 0.222507 Eh
Thermal correction to Energy 0.235682 Eh
Thermal correction to Enthalpy 0.236627 Eh
Thermal correction to Gibbs Free Energy 0.182510 Eh
Sum of electronic and zero-point Energies -576.993961 Eh
Sum of electronic and thermal Energies -576.980786 Eh
Sum of electronic and thermal Enthalpies -576.979842 Eh
Sum of electronic and thermal Free Energies -577.033959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9077 -0.0509 -2.6419 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7141 -69.4296 -85.6027 6.1761 3.9217 5.6586

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