GENERAL INFO

Title: 000248913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150196
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: -460.691419720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3590 -0.5608 0.0000 2.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2283 -51.7071 -62.9485 5.5539 0.0023 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -460.691423025 Eh
Zero-point correction 0.160816 Eh
Thermal correction to Energy 0.170844 Eh
Thermal correction to Enthalpy 0.171788 Eh
Thermal correction to Gibbs Free Energy 0.126039 Eh
Sum of electronic and zero-point Energies -460.530607 Eh
Sum of electronic and thermal Energies -460.520579 Eh
Sum of electronic and thermal Enthalpies -460.519635 Eh
Sum of electronic and thermal Free Energies -460.565384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3478 -0.6063 0.0000 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2449 -51.9909 -62.9485 5.7614 0.0020 0.0006

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