GENERAL INFO

Title: 000240993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O7
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: -1106.40980093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 -4.8709 -1.7503 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8027 -121.8674 -123.9113 7.3550 -2.4003 0.5103

JOB |

Energies

Energy Value Units
SCF Done: -1106.40982717 Eh
Zero-point correction 0.284678 Eh
Thermal correction to Energy 0.307921 Eh
Thermal correction to Enthalpy 0.308865 Eh
Thermal correction to Gibbs Free Energy 0.229354 Eh
Sum of electronic and zero-point Energies -1106.125149 Eh
Sum of electronic and thermal Energies -1106.101906 Eh
Sum of electronic and thermal Enthalpies -1106.100962 Eh
Sum of electronic and thermal Free Energies -1106.180473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 4.8685 -1.9150 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3777 -123.6177 -123.5893 4.0468 3.7256 -0.4511

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