GENERAL INFO

Title: 000221436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -538.022165969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 -0.1462 -1.4369 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2163 -63.8528 -78.4933 0.2945 -5.2823 -1.3456

JOB |

Energies

Energy Value Units
SCF Done: -538.022194528 Eh
Zero-point correction 0.193922 Eh
Thermal correction to Energy 0.205271 Eh
Thermal correction to Enthalpy 0.206215 Eh
Thermal correction to Gibbs Free Energy 0.156308 Eh
Sum of electronic and zero-point Energies -537.828273 Eh
Sum of electronic and thermal Energies -537.816923 Eh
Sum of electronic and thermal Enthalpies -537.815979 Eh
Sum of electronic and thermal Free Energies -537.865887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 -0.2039 -1.4326 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4721 -63.8757 -78.2127 1.7120 5.0386 -1.8181

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