GENERAL INFO

Title: 000057961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35638
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: -956.748219161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1277 4.5987 2.6006 8.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0267 -123.4350 -133.2919 -15.2107 -14.0646 2.1846

JOB |

Energies

Energy Value Units
SCF Done: -956.748215079 Eh
Zero-point correction 0.272146 Eh
Thermal correction to Energy 0.290666 Eh
Thermal correction to Enthalpy 0.291610 Eh
Thermal correction to Gibbs Free Energy 0.225657 Eh
Sum of electronic and zero-point Energies -956.476069 Eh
Sum of electronic and thermal Energies -956.457549 Eh
Sum of electronic and thermal Enthalpies -956.456605 Eh
Sum of electronic and thermal Free Energies -956.522558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1756 4.6349 2.4162 8.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3056 -124.8261 -131.8565 -14.8731 -14.3609 2.6703

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