GENERAL INFO

Title: 000278620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O3
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: -956.873881376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8457 1.7480 1.5636 2.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9402 -128.8595 -122.7986 3.5240 3.0492 -3.3225

JOB |

Energies

Energy Value Units
SCF Done: -956.873844821 Eh
Zero-point correction 0.276176 Eh
Thermal correction to Energy 0.293547 Eh
Thermal correction to Enthalpy 0.294491 Eh
Thermal correction to Gibbs Free Energy 0.228881 Eh
Sum of electronic and zero-point Energies -956.597669 Eh
Sum of electronic and thermal Energies -956.580298 Eh
Sum of electronic and thermal Enthalpies -956.579354 Eh
Sum of electronic and thermal Free Energies -956.644964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7399 0.7090 -2.2723 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6824 -124.1264 -127.6572 0.8995 3.4021 4.4176

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