GENERAL INFO

Title: 000264916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O5
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: -956.132915762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3794 -5.1727 1.6627 6.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2462 -134.1676 -119.7913 3.7760 -3.3524 4.5272

JOB |

Energies

Energy Value Units
SCF Done: -956.132910147 Eh
Zero-point correction 0.280347 Eh
Thermal correction to Energy 0.299001 Eh
Thermal correction to Enthalpy 0.299946 Eh
Thermal correction to Gibbs Free Energy 0.233627 Eh
Sum of electronic and zero-point Energies -955.852563 Eh
Sum of electronic and thermal Energies -955.833909 Eh
Sum of electronic and thermal Enthalpies -955.832965 Eh
Sum of electronic and thermal Free Energies -955.899283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7576 -5.1043 -0.1306 6.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8098 -134.8567 -118.5287 -10.0752 -0.8784 0.7967

Report data Creative Commons License
This HTML file Creative Commons License