GENERAL INFO

Title: 000223571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131694
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: -807.997540146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1268 0.5717 -1.4626 1.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0640 -107.4761 -109.4055 4.5077 -1.1474 2.5329

JOB |

Energies

Energy Value Units
SCF Done: -807.997514853 Eh
Zero-point correction 0.303459 Eh
Thermal correction to Energy 0.321215 Eh
Thermal correction to Enthalpy 0.322159 Eh
Thermal correction to Gibbs Free Energy 0.254681 Eh
Sum of electronic and zero-point Energies -807.694056 Eh
Sum of electronic and thermal Energies -807.676300 Eh
Sum of electronic and thermal Enthalpies -807.675356 Eh
Sum of electronic and thermal Free Energies -807.742834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 0.5229 -1.4827 1.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6296 -106.8193 -109.6577 4.7906 -1.2850 2.5113

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