GENERAL INFO

Title: 000155532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -959.243586769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2680 1.0361 -1.5265 1.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9512 -123.8008 -135.1446 -3.2406 -0.5327 4.9809

JOB |

Energies

Energy Value Units
SCF Done: -959.243587307 Eh
Zero-point correction 0.318359 Eh
Thermal correction to Energy 0.337920 Eh
Thermal correction to Enthalpy 0.338864 Eh
Thermal correction to Gibbs Free Energy 0.267485 Eh
Sum of electronic and zero-point Energies -958.925228 Eh
Sum of electronic and thermal Energies -958.905667 Eh
Sum of electronic and thermal Enthalpies -958.904723 Eh
Sum of electronic and thermal Free Energies -958.976102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2370 1.0534 -1.5198 1.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8286 -123.8806 -135.0159 -2.9762 -0.9208 5.0048

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