GENERAL INFO

Title: 000103403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -615.305638048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0130 2.3050 -0.1137 2.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8007 -85.3939 -84.2214 -3.3948 1.0074 -1.0223

JOB |

Energies

Energy Value Units
SCF Done: -615.305620650 Eh
Zero-point correction 0.228060 Eh
Thermal correction to Energy 0.242201 Eh
Thermal correction to Enthalpy 0.243145 Eh
Thermal correction to Gibbs Free Energy 0.184033 Eh
Sum of electronic and zero-point Energies -615.077560 Eh
Sum of electronic and thermal Energies -615.063420 Eh
Sum of electronic and thermal Enthalpies -615.062475 Eh
Sum of electronic and thermal Free Energies -615.121588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0947 2.2653 0.1432 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3815 -85.2176 -84.2577 4.6027 0.6214 0.8727

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