GENERAL INFO

Title: 000290304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.498703394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6674 -1.3293 -0.5236 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1506 -51.6318 -52.3540 -8.1186 1.7075 2.4662

JOB |

Energies

Energy Value Units
SCF Done: -422.498710835 Eh
Zero-point correction 0.151624 Eh
Thermal correction to Energy 0.162054 Eh
Thermal correction to Enthalpy 0.162998 Eh
Thermal correction to Gibbs Free Energy 0.114733 Eh
Sum of electronic and zero-point Energies -422.347086 Eh
Sum of electronic and thermal Energies -422.336657 Eh
Sum of electronic and thermal Enthalpies -422.335712 Eh
Sum of electronic and thermal Free Energies -422.383978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7307 -1.2734 0.4518 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4796 -51.0721 -52.4937 7.8361 2.1286 -2.6976

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