GENERAL INFO

Title: 000007043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.666299372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6168 0.0005 0.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5059 -58.5894 -63.0363 0.0019 0.0015 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -460.666299372 Eh
Zero-point correction 0.161530 Eh
Thermal correction to Energy 0.171238 Eh
Thermal correction to Enthalpy 0.172182 Eh
Thermal correction to Gibbs Free Energy 0.126739 Eh
Sum of electronic and zero-point Energies -460.504769 Eh
Sum of electronic and thermal Energies -460.495061 Eh
Sum of electronic and thermal Enthalpies -460.494117 Eh
Sum of electronic and thermal Free Energies -460.539560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6168 0.0005 0.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5059 -58.5284 -63.0363 0.0002 0.0015 -0.0007

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