GENERAL INFO

Title: 000113206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -956.857829688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6400 -0.7661 -0.4141 2.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9921 -127.5612 -124.5073 0.8561 1.6996 1.1456

JOB |

Energies

Energy Value Units
SCF Done: -956.857834534 Eh
Zero-point correction 0.274543 Eh
Thermal correction to Energy 0.292584 Eh
Thermal correction to Enthalpy 0.293529 Eh
Thermal correction to Gibbs Free Energy 0.226663 Eh
Sum of electronic and zero-point Energies -956.583292 Eh
Sum of electronic and thermal Energies -956.565250 Eh
Sum of electronic and thermal Enthalpies -956.564306 Eh
Sum of electronic and thermal Free Energies -956.631172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6864 0.5339 -0.4750 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6541 -124.2092 -127.6647 -0.1414 -0.2843 0.1217

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