GENERAL INFO

Title: 000178361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -576.039055387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4338 -1.8744 -2.2542 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9633 -70.5408 -82.0272 -0.9690 -5.4729 0.9316

JOB |

Energies

Energy Value Units
SCF Done: -576.039034507 Eh
Zero-point correction 0.199585 Eh
Thermal correction to Energy 0.211694 Eh
Thermal correction to Enthalpy 0.212638 Eh
Thermal correction to Gibbs Free Energy 0.162419 Eh
Sum of electronic and zero-point Energies -575.839449 Eh
Sum of electronic and thermal Energies -575.827340 Eh
Sum of electronic and thermal Enthalpies -575.826396 Eh
Sum of electronic and thermal Free Energies -575.876616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4790 1.8363 -2.2760 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6584 -70.6646 -82.7179 -1.1492 4.6743 -0.9883

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