GENERAL INFO

Title: 000299218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.723970770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 1.5918 0.9304 1.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9749 -95.5932 -95.6405 -8.0520 -3.5591 -7.3478

JOB |

Energies

Energy Value Units
SCF Done: -729.723967404 Eh
Zero-point correction 0.260074 Eh
Thermal correction to Energy 0.276486 Eh
Thermal correction to Enthalpy 0.277431 Eh
Thermal correction to Gibbs Free Energy 0.212439 Eh
Sum of electronic and zero-point Energies -729.463894 Eh
Sum of electronic and thermal Energies -729.447481 Eh
Sum of electronic and thermal Enthalpies -729.446537 Eh
Sum of electronic and thermal Free Energies -729.511528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 -1.3033 1.2301 1.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5562 -92.8552 -99.4195 -6.5591 4.4511 7.1100

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