GENERAL INFO

Title: 000149632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -880.714887312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4198 -7.8763 -0.6179 11.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8315 -113.7552 -121.2204 18.9489 0.7804 -0.4470

JOB |

Energies

Energy Value Units
SCF Done: -880.714886960 Eh
Zero-point correction 0.261504 Eh
Thermal correction to Energy 0.278144 Eh
Thermal correction to Enthalpy 0.279089 Eh
Thermal correction to Gibbs Free Energy 0.216372 Eh
Sum of electronic and zero-point Energies -880.453383 Eh
Sum of electronic and thermal Energies -880.436743 Eh
Sum of electronic and thermal Enthalpies -880.435798 Eh
Sum of electronic and thermal Free Energies -880.498515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3570 7.9671 0.0093 11.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1128 -114.7727 -121.1613 20.0675 -0.1321 0.0586

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