GENERAL INFO

Title: 000278655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.169422190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 -1.4656 -1.2326 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1066 -109.3351 -109.6904 2.1105 -9.1091 2.4298

JOB |

Energies

Energy Value Units
SCF Done: -809.169406624 Eh
Zero-point correction 0.320597 Eh
Thermal correction to Energy 0.341043 Eh
Thermal correction to Enthalpy 0.341987 Eh
Thermal correction to Gibbs Free Energy 0.269846 Eh
Sum of electronic and zero-point Energies -808.848810 Eh
Sum of electronic and thermal Energies -808.828364 Eh
Sum of electronic and thermal Enthalpies -808.827420 Eh
Sum of electronic and thermal Free Energies -808.899561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3351 1.5077 1.1727 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3163 -109.1616 -109.8480 -2.0146 9.1381 2.1434

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