GENERAL INFO

Title: 000118654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1
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: -655.540731276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7580 1.1631 0.7936 1.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0056 -90.1958 -94.7726 5.0764 4.9006 3.8957

JOB |

Energies

Energy Value Units
SCF Done: -655.540736371 Eh
Zero-point correction 0.264384 Eh
Thermal correction to Energy 0.279066 Eh
Thermal correction to Enthalpy 0.280010 Eh
Thermal correction to Gibbs Free Energy 0.222440 Eh
Sum of electronic and zero-point Energies -655.276352 Eh
Sum of electronic and thermal Energies -655.261671 Eh
Sum of electronic and thermal Enthalpies -655.260727 Eh
Sum of electronic and thermal Free Energies -655.318296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7383 1.4163 -0.0698 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5308 -88.3620 -96.8540 6.7968 0.8564 -1.1084

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