GENERAL INFO

Title: 000162149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -880.765838816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8506 -2.2404 -0.3171 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4679 -121.6589 -108.9766 11.0745 -5.1052 -2.1673

JOB |

Energies

Energy Value Units
SCF Done: -880.765846234 Eh
Zero-point correction 0.263921 Eh
Thermal correction to Energy 0.280596 Eh
Thermal correction to Enthalpy 0.281540 Eh
Thermal correction to Gibbs Free Energy 0.217902 Eh
Sum of electronic and zero-point Energies -880.501926 Eh
Sum of electronic and thermal Energies -880.485251 Eh
Sum of electronic and thermal Enthalpies -880.484306 Eh
Sum of electronic and thermal Free Energies -880.547944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8587 -2.2045 -0.4808 2.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0408 -121.3094 -110.1679 11.8069 -3.0788 -3.0030

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