GENERAL INFO

Title: 000076365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -422.628081352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7318 -0.0312 1.5359 5.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9318 -54.8350 -51.4671 0.0038 -2.9789 0.1254

JOB |

Energies

Energy Value Units
SCF Done: -422.628081679 Eh
Zero-point correction 0.156958 Eh
Thermal correction to Energy 0.164598 Eh
Thermal correction to Enthalpy 0.165542 Eh
Thermal correction to Gibbs Free Energy 0.124914 Eh
Sum of electronic and zero-point Energies -422.471124 Eh
Sum of electronic and thermal Energies -422.463484 Eh
Sum of electronic and thermal Enthalpies -422.462540 Eh
Sum of electronic and thermal Free Energies -422.503168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7256 -0.0518 1.5584 5.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6972 -54.8355 -51.5030 0.0450 -3.1578 0.1323

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