GENERAL INFO

Title: 000097785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62446
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: -577.234388346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5468 0.6411 0.1768 1.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7376 -77.7483 -75.1000 4.6567 1.2914 4.8495

JOB |

Energies

Energy Value Units
SCF Done: -577.234366461 Eh
Zero-point correction 0.224842 Eh
Thermal correction to Energy 0.236978 Eh
Thermal correction to Enthalpy 0.237922 Eh
Thermal correction to Gibbs Free Energy 0.184484 Eh
Sum of electronic and zero-point Energies -577.009524 Eh
Sum of electronic and thermal Energies -576.997388 Eh
Sum of electronic and thermal Enthalpies -576.996444 Eh
Sum of electronic and thermal Free Energies -577.049883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 -0.6427 0.2144 1.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2202 -78.1062 -74.6394 4.6006 -1.4833 -4.7384

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