GENERAL INFO

Title: 000274434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169889
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: -460.680151203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1045 4.6396 0.7374 4.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2262 -64.1431 -58.6202 0.6610 0.4122 -0.2242

JOB |

Energies

Energy Value Units
SCF Done: -460.680133388 Eh
Zero-point correction 0.164088 Eh
Thermal correction to Energy 0.172526 Eh
Thermal correction to Enthalpy 0.173470 Eh
Thermal correction to Gibbs Free Energy 0.130849 Eh
Sum of electronic and zero-point Energies -460.516045 Eh
Sum of electronic and thermal Energies -460.507608 Eh
Sum of electronic and thermal Enthalpies -460.506663 Eh
Sum of electronic and thermal Free Energies -460.549284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 -4.6451 0.7380 4.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2197 -64.5776 -58.5953 0.6441 -0.3609 0.2570

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