GENERAL INFO

Title: 000253320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.693571265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4253 0.7521 0.0003 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1092 -66.0791 -61.3576 -5.1969 -0.0028 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -498.693489760 Eh
Zero-point correction 0.168636 Eh
Thermal correction to Energy 0.177299 Eh
Thermal correction to Enthalpy 0.178243 Eh
Thermal correction to Gibbs Free Energy 0.134660 Eh
Sum of electronic and zero-point Energies -498.524853 Eh
Sum of electronic and thermal Energies -498.516191 Eh
Sum of electronic and thermal Enthalpies -498.515247 Eh
Sum of electronic and thermal Free Energies -498.558830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3862 0.8213 0.0002 1.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5108 -66.5640 -61.3576 4.9822 0.0013 0.0001

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