GENERAL INFO

Title: 000234421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.681065032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2121 5.9859 -0.8397 7.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8774 -100.0596 -113.9018 -4.1107 4.3056 -0.0981

JOB |

Energies

Energy Value Units
SCF Done: -842.681056143 Eh
Zero-point correction 0.258119 Eh
Thermal correction to Energy 0.274261 Eh
Thermal correction to Enthalpy 0.275205 Eh
Thermal correction to Gibbs Free Energy 0.214568 Eh
Sum of electronic and zero-point Energies -842.422937 Eh
Sum of electronic and thermal Energies -842.406795 Eh
Sum of electronic and thermal Enthalpies -842.405851 Eh
Sum of electronic and thermal Free Energies -842.466489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2221 -5.9993 0.6794 7.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9008 -100.9565 -113.9195 4.5545 -4.1763 0.3552

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