GENERAL INFO

Title: 000226349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.054506973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4920 -1.8812 2.2842 6.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9079 -118.6016 -121.6618 -8.0082 2.0089 -1.2547

JOB |

Energies

Energy Value Units
SCF Done: -957.054503141 Eh
Zero-point correction 0.287207 Eh
Thermal correction to Energy 0.307103 Eh
Thermal correction to Enthalpy 0.308048 Eh
Thermal correction to Gibbs Free Energy 0.235281 Eh
Sum of electronic and zero-point Energies -956.767296 Eh
Sum of electronic and thermal Energies -956.747400 Eh
Sum of electronic and thermal Enthalpies -956.746456 Eh
Sum of electronic and thermal Free Energies -956.819222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5486 -2.5314 -1.3072 6.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6037 -118.1793 -122.2491 7.9102 -0.6322 0.4725

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