GENERAL INFO

Title: 000057175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -958.013222255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 2.0266 -3.9833 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7185 -116.3931 -134.6563 -11.6915 17.0526 4.7889

JOB |

Energies

Energy Value Units
SCF Done: -958.013253384 Eh
Zero-point correction 0.298898 Eh
Thermal correction to Energy 0.316364 Eh
Thermal correction to Enthalpy 0.317308 Eh
Thermal correction to Gibbs Free Energy 0.254327 Eh
Sum of electronic and zero-point Energies -957.714355 Eh
Sum of electronic and thermal Energies -957.696890 Eh
Sum of electronic and thermal Enthalpies -957.695946 Eh
Sum of electronic and thermal Free Energies -957.758926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9511 -1.9008 -4.0467 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0396 -116.2883 -134.5561 -10.7984 -16.9009 -4.2496

Report data Creative Commons License
This HTML file Creative Commons License