GENERAL INFO

Title: 000145970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.626248601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0212 1.9760 1.8092 4.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3871 -105.2953 -106.6574 -11.7615 -4.6421 -0.1302

JOB |

Energies

Energy Value Units
SCF Done: -804.626244506 Eh
Zero-point correction 0.252512 Eh
Thermal correction to Energy 0.267654 Eh
Thermal correction to Enthalpy 0.268599 Eh
Thermal correction to Gibbs Free Energy 0.209788 Eh
Sum of electronic and zero-point Energies -804.373732 Eh
Sum of electronic and thermal Energies -804.358590 Eh
Sum of electronic and thermal Enthalpies -804.357646 Eh
Sum of electronic and thermal Free Energies -804.416457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0150 1.8267 1.9697 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3570 -105.2680 -106.6653 -11.5034 -5.2633 -0.0796

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