GENERAL INFO

Title: 000123493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 4
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: -917.793897499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 4.6645 -0.0451 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8901 -118.8294 -117.5614 0.2005 14.0806 0.0515

JOB |

Energies

Energy Value Units
SCF Done: -917.793904965 Eh
Zero-point correction 0.258958 Eh
Thermal correction to Energy 0.277457 Eh
Thermal correction to Enthalpy 0.278401 Eh
Thermal correction to Gibbs Free Energy 0.210262 Eh
Sum of electronic and zero-point Energies -917.534947 Eh
Sum of electronic and thermal Energies -917.516448 Eh
Sum of electronic and thermal Enthalpies -917.515504 Eh
Sum of electronic and thermal Free Energies -917.583643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.0126 -4.6648 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1226 -118.3268 -120.7560 12.2652 -0.0303 0.0121

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