GENERAL INFO

Title: 000131851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 3
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: -805.767654492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8534 -2.4734 2.6188 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7246 -98.5135 -107.1010 -8.8568 -0.8540 0.2406

JOB |

Energies

Energy Value Units
SCF Done: -805.767654169 Eh
Zero-point correction 0.269322 Eh
Thermal correction to Energy 0.286465 Eh
Thermal correction to Enthalpy 0.287409 Eh
Thermal correction to Gibbs Free Energy 0.226313 Eh
Sum of electronic and zero-point Energies -805.498332 Eh
Sum of electronic and thermal Energies -805.481189 Eh
Sum of electronic and thermal Enthalpies -805.480245 Eh
Sum of electronic and thermal Free Energies -805.541341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9071 -2.4454 2.6270 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9149 -98.9701 -107.1329 -8.5665 -0.5763 0.5754

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