GENERAL INFO

Title: 000297373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4
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: -880.962072692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2685 0.4593 -0.1441 0.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8611 -115.0210 -83.4337 -4.6828 6.3287 -4.3439

JOB |

Energies

Energy Value Units
SCF Done: -880.962092925 Eh
Zero-point correction 0.275609 Eh
Thermal correction to Energy 0.293935 Eh
Thermal correction to Enthalpy 0.294880 Eh
Thermal correction to Gibbs Free Energy 0.227577 Eh
Sum of electronic and zero-point Energies -880.686483 Eh
Sum of electronic and thermal Energies -880.668158 Eh
Sum of electronic and thermal Enthalpies -880.667213 Eh
Sum of electronic and thermal Free Energies -880.734516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2490 0.3708 0.3227 0.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2122 -88.0658 -110.0471 -7.5066 -0.2807 -11.9904

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