GENERAL INFO

Title: 000077016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -954.716478854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3945 2.6464 -0.1564 2.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0485 -122.9977 -122.8209 7.8716 -4.7775 -2.4614

JOB |

Energies

Energy Value Units
SCF Done: -954.716490927 Eh
Zero-point correction 0.245073 Eh
Thermal correction to Energy 0.262279 Eh
Thermal correction to Enthalpy 0.263223 Eh
Thermal correction to Gibbs Free Energy 0.199415 Eh
Sum of electronic and zero-point Energies -954.471418 Eh
Sum of electronic and thermal Energies -954.454212 Eh
Sum of electronic and thermal Enthalpies -954.453268 Eh
Sum of electronic and thermal Free Energies -954.517076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2838 -2.6472 0.3054 2.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0121 -122.9459 -123.9610 7.3855 1.8452 1.7583

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