GENERAL INFO

Title: 000257887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161442
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: -807.924775101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.5925 -0.0002 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4712 -99.1823 -111.5187 -0.0010 11.5463 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.924775068 Eh
Zero-point correction 0.302117 Eh
Thermal correction to Energy 0.319887 Eh
Thermal correction to Enthalpy 0.320831 Eh
Thermal correction to Gibbs Free Energy 0.253916 Eh
Sum of electronic and zero-point Energies -807.622658 Eh
Sum of electronic and thermal Energies -807.604888 Eh
Sum of electronic and thermal Enthalpies -807.603944 Eh
Sum of electronic and thermal Free Energies -807.670859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.5925 -0.0010 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2538 -99.5901 -111.7363 -0.0025 11.4964 0.0033

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