GENERAL INFO

Title: 000159216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 4
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: -1034.39750940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6704 5.2300 1.1798 5.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9654 -118.1318 -139.7379 19.7517 3.7829 1.9619

JOB |

Energies

Energy Value Units
SCF Done: -1034.39750945 Eh
Zero-point correction 0.326196 Eh
Thermal correction to Energy 0.345306 Eh
Thermal correction to Enthalpy 0.346250 Eh
Thermal correction to Gibbs Free Energy 0.280093 Eh
Sum of electronic and zero-point Energies -1034.071313 Eh
Sum of electronic and thermal Energies -1034.052204 Eh
Sum of electronic and thermal Enthalpies -1034.051259 Eh
Sum of electronic and thermal Free Energies -1034.117417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6406 5.2230 1.2510 5.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9649 -118.8257 -139.7908 18.6111 3.6977 1.8988

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