GENERAL INFO

Title: 000264851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O4
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: -955.806207557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.8425 0.0000 6.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0507 -131.5865 -124.6418 -0.0008 0.0868 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -955.806216765 Eh
Zero-point correction 0.265969 Eh
Thermal correction to Energy 0.283875 Eh
Thermal correction to Enthalpy 0.284819 Eh
Thermal correction to Gibbs Free Energy 0.218029 Eh
Sum of electronic and zero-point Energies -955.540248 Eh
Sum of electronic and thermal Energies -955.522342 Eh
Sum of electronic and thermal Enthalpies -955.521397 Eh
Sum of electronic and thermal Free Energies -955.588188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.8425 0.0000 6.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0907 -132.0480 -124.6004 0.0001 -1.4748 0.0001

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