GENERAL INFO

Title: 000264923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167051
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: -880.984229695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5951 -7.2470 -0.7304 9.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6990 -127.8092 -111.9254 4.7685 0.6535 -1.1236

JOB |

Energies

Energy Value Units
SCF Done: -880.984204219 Eh
Zero-point correction 0.276456 Eh
Thermal correction to Energy 0.294210 Eh
Thermal correction to Enthalpy 0.295154 Eh
Thermal correction to Gibbs Free Energy 0.231092 Eh
Sum of electronic and zero-point Energies -880.707748 Eh
Sum of electronic and thermal Energies -880.689994 Eh
Sum of electronic and thermal Enthalpies -880.689050 Eh
Sum of electronic and thermal Free Energies -880.753112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0185 -6.9367 0.1252 9.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1957 -126.2891 -111.8637 -8.3983 0.3373 0.0811

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