GENERAL INFO

Title: 000258001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161330
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: -807.945947681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8959 2.3455 -0.1736 3.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7007 -106.0024 -114.6620 7.1682 -7.6889 -1.1744

JOB |

Energies

Energy Value Units
SCF Done: -807.945942154 Eh
Zero-point correction 0.300872 Eh
Thermal correction to Energy 0.319366 Eh
Thermal correction to Enthalpy 0.320310 Eh
Thermal correction to Gibbs Free Energy 0.251437 Eh
Sum of electronic and zero-point Energies -807.645070 Eh
Sum of electronic and thermal Energies -807.626576 Eh
Sum of electronic and thermal Enthalpies -807.625632 Eh
Sum of electronic and thermal Free Energies -807.694505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9045 -2.3364 0.2015 3.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6991 -106.0702 -114.7074 -6.8724 7.7194 -1.4649

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