GENERAL INFO

Title: 000269448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O
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: -347.379051989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 -2.7954 1.4041 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9192 -49.1383 -46.7571 -5.0287 1.6217 1.6052

JOB |

Energies

Energy Value Units
SCF Done: -347.379092209 Eh
Zero-point correction 0.152242 Eh
Thermal correction to Energy 0.159069 Eh
Thermal correction to Enthalpy 0.160014 Eh
Thermal correction to Gibbs Free Energy 0.121847 Eh
Sum of electronic and zero-point Energies -347.226850 Eh
Sum of electronic and thermal Energies -347.220023 Eh
Sum of electronic and thermal Enthalpies -347.219079 Eh
Sum of electronic and thermal Free Energies -347.257246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2671 -2.3329 -2.1379 3.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4522 -48.9086 -47.8207 4.4310 2.8813 -2.2619

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