GENERAL INFO

Title: 000158900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.903389181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1954 -0.0157 0.0000 4.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9015 -106.1226 -124.9047 0.2181 0.0037 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -881.903389584 Eh
Zero-point correction 0.286925 Eh
Thermal correction to Energy 0.302224 Eh
Thermal correction to Enthalpy 0.303168 Eh
Thermal correction to Gibbs Free Energy 0.242404 Eh
Sum of electronic and zero-point Energies -881.616464 Eh
Sum of electronic and thermal Energies -881.601166 Eh
Sum of electronic and thermal Enthalpies -881.600222 Eh
Sum of electronic and thermal Free Energies -881.660986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1955 0.0142 -0.0001 4.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9212 -106.1227 -124.9047 -0.2162 -0.0001 0.0010

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