GENERAL INFO

Title: 000299497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188010
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: -957.049060106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3501 -1.2257 0.3872 1.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7092 -130.6203 -112.5892 8.1503 2.2710 4.2108

JOB |

Energies

Energy Value Units
SCF Done: -957.049045936 Eh
Zero-point correction 0.286708 Eh
Thermal correction to Energy 0.306622 Eh
Thermal correction to Enthalpy 0.307567 Eh
Thermal correction to Gibbs Free Energy 0.235888 Eh
Sum of electronic and zero-point Energies -956.762338 Eh
Sum of electronic and thermal Energies -956.742423 Eh
Sum of electronic and thermal Enthalpies -956.741479 Eh
Sum of electronic and thermal Free Energies -956.813158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 -0.5459 1.1808 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2111 -113.7453 -129.8668 2.5785 5.6722 6.3156

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