GENERAL INFO

Title: 000297201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2
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: -460.676935644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8012 -1.4487 -0.0025 1.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7776 -59.3269 -60.2075 7.6666 0.0017 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -460.676926033 Eh
Zero-point correction 0.160945 Eh
Thermal correction to Energy 0.170855 Eh
Thermal correction to Enthalpy 0.171799 Eh
Thermal correction to Gibbs Free Energy 0.125262 Eh
Sum of electronic and zero-point Energies -460.515981 Eh
Sum of electronic and thermal Energies -460.506071 Eh
Sum of electronic and thermal Enthalpies -460.505127 Eh
Sum of electronic and thermal Free Energies -460.551664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 -1.4707 0.0025 1.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2165 -59.8363 -60.2077 -7.2464 0.0014 0.0062

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