GENERAL INFO

Title: 000108042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84613
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: -957.077925101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5129 4.3973 2.3754 5.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4650 -114.7272 -124.4174 -24.0710 -10.4175 0.5200

JOB |

Energies

Energy Value Units
SCF Done: -957.077916392 Eh
Zero-point correction 0.287687 Eh
Thermal correction to Energy 0.307239 Eh
Thermal correction to Enthalpy 0.308184 Eh
Thermal correction to Gibbs Free Energy 0.235605 Eh
Sum of electronic and zero-point Energies -956.790229 Eh
Sum of electronic and thermal Energies -956.770677 Eh
Sum of electronic and thermal Enthalpies -956.769733 Eh
Sum of electronic and thermal Free Energies -956.842311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5777 4.4086 -2.3112 5.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9652 -115.1553 -124.5854 23.7983 -9.8019 -0.1277

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