GENERAL INFO

Title: 000252411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154302
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: -807.946300961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 0.2661 -2.4862 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8934 -113.9187 -101.6631 -11.1419 -0.5062 -1.3498

JOB |

Energies

Energy Value Units
SCF Done: -807.946305623 Eh
Zero-point correction 0.301322 Eh
Thermal correction to Energy 0.319613 Eh
Thermal correction to Enthalpy 0.320557 Eh
Thermal correction to Gibbs Free Energy 0.253617 Eh
Sum of electronic and zero-point Energies -807.644984 Eh
Sum of electronic and thermal Energies -807.626693 Eh
Sum of electronic and thermal Enthalpies -807.625749 Eh
Sum of electronic and thermal Free Energies -807.692689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 -2.4998 -0.0302 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4523 -100.8237 -114.4979 -0.7794 10.6944 0.1948

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