GENERAL INFO

Title: 000115300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 4
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: -881.000040871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1237 -4.1661 -0.0799 5.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9673 -117.7497 -115.3605 -4.2423 0.4255 -0.3575

JOB |

Energies

Energy Value Units
SCF Done: -881.000111197 Eh
Zero-point correction 0.274623 Eh
Thermal correction to Energy 0.292681 Eh
Thermal correction to Enthalpy 0.293625 Eh
Thermal correction to Gibbs Free Energy 0.229672 Eh
Sum of electronic and zero-point Energies -880.725488 Eh
Sum of electronic and thermal Energies -880.707430 Eh
Sum of electronic and thermal Enthalpies -880.706486 Eh
Sum of electronic and thermal Free Energies -880.770439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4319 -2.7346 0.0018 5.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1681 -117.7632 -115.3544 4.5165 -0.0010 0.0045

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