GENERAL INFO

Title: 000147810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -958.015425387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0087 -2.5039 -1.3189 3.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3780 -115.0480 -137.7803 14.4734 5.9040 -11.7566

JOB |

Energies

Energy Value Units
SCF Done: -958.015443708 Eh
Zero-point correction 0.297789 Eh
Thermal correction to Energy 0.315859 Eh
Thermal correction to Enthalpy 0.316804 Eh
Thermal correction to Gibbs Free Energy 0.252464 Eh
Sum of electronic and zero-point Energies -957.717654 Eh
Sum of electronic and thermal Energies -957.699584 Eh
Sum of electronic and thermal Enthalpies -957.698640 Eh
Sum of electronic and thermal Free Energies -957.762980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0582 -2.4528 -1.3747 3.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0654 -115.1259 -138.1400 13.6167 6.0333 -11.2999

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