GENERAL INFO

Title: 000154634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94609
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: -881.955525825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3456 -4.2372 2.3229 4.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9706 -118.7613 -119.8799 9.8215 -11.2379 -0.2887

JOB |

Energies

Energy Value Units
SCF Done: -881.955566796 Eh
Zero-point correction 0.287730 Eh
Thermal correction to Energy 0.304156 Eh
Thermal correction to Enthalpy 0.305100 Eh
Thermal correction to Gibbs Free Energy 0.243848 Eh
Sum of electronic and zero-point Energies -881.667836 Eh
Sum of electronic and thermal Energies -881.651411 Eh
Sum of electronic and thermal Enthalpies -881.650467 Eh
Sum of electronic and thermal Free Energies -881.711719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -4.3327 -2.1512 4.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6676 -118.6232 -119.1371 -10.1789 -11.3257 0.8433

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