GENERAL INFO

Title: 000166794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 1
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: -806.578859614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 0.6294 -1.5371 1.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0945 -94.2278 -124.1131 0.3440 0.1582 -4.9891

JOB |

Energies

Energy Value Units
SCF Done: -806.578855365 Eh
Zero-point correction 0.269355 Eh
Thermal correction to Energy 0.284143 Eh
Thermal correction to Enthalpy 0.285087 Eh
Thermal correction to Gibbs Free Energy 0.228259 Eh
Sum of electronic and zero-point Energies -806.309501 Eh
Sum of electronic and thermal Energies -806.294713 Eh
Sum of electronic and thermal Enthalpies -806.293769 Eh
Sum of electronic and thermal Free Energies -806.350597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.6203 1.5408 1.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0962 -94.4126 -124.0291 -0.3427 0.1430 5.0140

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