GENERAL INFO

Title: 000229367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.971012455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5785 1.1301 1.2259 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5475 -114.9487 -111.5014 -3.0560 13.2916 -11.3702

JOB |

Energies

Energy Value Units
SCF Done: -807.971031135 Eh
Zero-point correction 0.301358 Eh
Thermal correction to Energy 0.319690 Eh
Thermal correction to Enthalpy 0.320635 Eh
Thermal correction to Gibbs Free Energy 0.251727 Eh
Sum of electronic and zero-point Energies -807.669673 Eh
Sum of electronic and thermal Energies -807.651341 Eh
Sum of electronic and thermal Enthalpies -807.650397 Eh
Sum of electronic and thermal Free Energies -807.719305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6088 -1.0788 1.2327 2.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9250 -115.6033 -111.5121 -2.1412 -13.6658 10.5171

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