GENERAL INFO

Title: 000184207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112846
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: -957.081883643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 0.3116 0.0867 0.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0967 -109.5387 -124.6371 4.4150 3.2208 13.3250

JOB |

Energies

Energy Value Units
SCF Done: -957.081864069 Eh
Zero-point correction 0.288449 Eh
Thermal correction to Energy 0.307674 Eh
Thermal correction to Enthalpy 0.308618 Eh
Thermal correction to Gibbs Free Energy 0.237148 Eh
Sum of electronic and zero-point Energies -956.793415 Eh
Sum of electronic and thermal Energies -956.774190 Eh
Sum of electronic and thermal Enthalpies -956.773246 Eh
Sum of electronic and thermal Free Energies -956.844716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8037 0.2692 0.1764 0.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6005 -107.1590 -126.7387 6.1083 -0.0455 11.5539

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