GENERAL INFO

Title: 000148619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.921339898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7852 -1.9513 0.7178 5.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4373 -119.5773 -127.2976 6.7457 -3.4468 -0.4610

JOB |

Energies

Energy Value Units
SCF Done: -992.921279846 Eh
Zero-point correction 0.263086 Eh
Thermal correction to Energy 0.282045 Eh
Thermal correction to Enthalpy 0.282989 Eh
Thermal correction to Gibbs Free Energy 0.214085 Eh
Sum of electronic and zero-point Energies -992.658193 Eh
Sum of electronic and thermal Energies -992.639235 Eh
Sum of electronic and thermal Enthalpies -992.638291 Eh
Sum of electronic and thermal Free Energies -992.707195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9643 -1.5599 0.3755 5.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5584 -118.1907 -127.0959 9.3005 -2.6435 -0.0968

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