GENERAL INFO

Title: 000098120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62169
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: -957.065819518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7583 -4.8416 1.6941 6.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6145 -121.9664 -128.1724 29.5236 -9.6730 -2.1013

JOB |

Energies

Energy Value Units
SCF Done: -957.065796634 Eh
Zero-point correction 0.287017 Eh
Thermal correction to Energy 0.306322 Eh
Thermal correction to Enthalpy 0.307266 Eh
Thermal correction to Gibbs Free Energy 0.237843 Eh
Sum of electronic and zero-point Energies -956.778780 Eh
Sum of electronic and thermal Energies -956.759475 Eh
Sum of electronic and thermal Enthalpies -956.758531 Eh
Sum of electronic and thermal Free Energies -956.827954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8820 -5.0116 0.0367 6.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6950 -119.3820 -128.8117 31.5627 0.0123 0.0123

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