GENERAL INFO

Title: 000098182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.902527134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3281 -1.1226 0.0408 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2867 -120.6932 -123.4466 5.8429 1.1997 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -881.902525235 Eh
Zero-point correction 0.283380 Eh
Thermal correction to Energy 0.302088 Eh
Thermal correction to Enthalpy 0.303032 Eh
Thermal correction to Gibbs Free Energy 0.233731 Eh
Sum of electronic and zero-point Energies -881.619145 Eh
Sum of electronic and thermal Energies -881.600438 Eh
Sum of electronic and thermal Enthalpies -881.599493 Eh
Sum of electronic and thermal Free Energies -881.668794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3203 -1.1326 0.0121 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1989 -120.8652 -123.4684 -5.3822 0.3015 0.0197

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