GENERAL INFO

Title: 000075617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.795075063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2002 0.0436 1.5380 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7757 -65.0423 -73.0100 -0.1735 -6.2205 -0.1890

JOB |

Energies

Energy Value Units
SCF Done: -536.795071634 Eh
Zero-point correction 0.172157 Eh
Thermal correction to Energy 0.182514 Eh
Thermal correction to Enthalpy 0.183458 Eh
Thermal correction to Gibbs Free Energy 0.134620 Eh
Sum of electronic and zero-point Energies -536.622915 Eh
Sum of electronic and thermal Energies -536.612558 Eh
Sum of electronic and thermal Enthalpies -536.611613 Eh
Sum of electronic and thermal Free Energies -536.660452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1966 0.1012 -1.5381 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5462 -65.0679 -73.0011 0.3953 -6.0476 0.4866

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