GENERAL INFO

Title: 000297160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189190
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: -955.832190057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 -3.1027 4.0870 5.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4775 -126.8237 -123.4104 -16.7038 7.1931 8.0183

JOB |

Energies

Energy Value Units
SCF Done: -955.832161758 Eh
Zero-point correction 0.266411 Eh
Thermal correction to Energy 0.283713 Eh
Thermal correction to Enthalpy 0.284657 Eh
Thermal correction to Gibbs Free Energy 0.220105 Eh
Sum of electronic and zero-point Energies -955.565751 Eh
Sum of electronic and thermal Energies -955.548449 Eh
Sum of electronic and thermal Enthalpies -955.547505 Eh
Sum of electronic and thermal Free Energies -955.612057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1135 -2.7478 -4.3334 5.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2604 -125.5233 -123.8063 16.0196 8.7645 -7.7324

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