GENERAL INFO

Title: 000028619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22922
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: -615.292575302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0851 -1.9562 -0.0005 1.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4123 -81.1084 -86.7044 -3.1825 0.0001 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -615.292578265 Eh
Zero-point correction 0.228018 Eh
Thermal correction to Energy 0.240536 Eh
Thermal correction to Enthalpy 0.241481 Eh
Thermal correction to Gibbs Free Energy 0.190237 Eh
Sum of electronic and zero-point Energies -615.064560 Eh
Sum of electronic and thermal Energies -615.052042 Eh
Sum of electronic and thermal Enthalpies -615.051098 Eh
Sum of electronic and thermal Free Energies -615.102341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1126 1.9548 0.0005 1.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3237 -81.0926 -86.7044 2.9207 0.0000 -0.0009

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