GENERAL INFO

Title: 000061527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44793
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: -460.699490594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 -2.1730 0.0000 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0433 -52.4965 -59.9023 -2.0201 0.0021 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -460.699491440 Eh
Zero-point correction 0.158972 Eh
Thermal correction to Energy 0.169067 Eh
Thermal correction to Enthalpy 0.170011 Eh
Thermal correction to Gibbs Free Energy 0.123436 Eh
Sum of electronic and zero-point Energies -460.540519 Eh
Sum of electronic and thermal Energies -460.530424 Eh
Sum of electronic and thermal Enthalpies -460.529480 Eh
Sum of electronic and thermal Free Energies -460.576056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8207 -2.1005 -0.0006 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1532 -52.3846 -59.9023 1.7389 0.0032 -0.0013

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