GENERAL INFO

Title: 000133747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -957.099543348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8808 -0.4091 3.0196 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1191 -103.3297 -128.0379 -3.8892 3.0034 1.4596

JOB |

Energies

Energy Value Units
SCF Done: -957.099509889 Eh
Zero-point correction 0.286847 Eh
Thermal correction to Energy 0.306861 Eh
Thermal correction to Enthalpy 0.307805 Eh
Thermal correction to Gibbs Free Energy 0.235552 Eh
Sum of electronic and zero-point Energies -956.812663 Eh
Sum of electronic and thermal Energies -956.792649 Eh
Sum of electronic and thermal Enthalpies -956.791704 Eh
Sum of electronic and thermal Free Energies -956.863958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8480 1.4658 2.7069 4.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5050 -106.3774 -125.3567 -4.4059 -2.1482 -6.6938

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