GENERAL INFO

Title: 000270972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172371
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: -956.098465027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6687 2.5003 -0.4271 9.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6185 -113.2949 -120.4300 11.2587 6.3000 -0.8932

JOB |

Energies

Energy Value Units
SCF Done: -956.098378727 Eh
Zero-point correction 0.278249 Eh
Thermal correction to Energy 0.298558 Eh
Thermal correction to Enthalpy 0.299502 Eh
Thermal correction to Gibbs Free Energy 0.228615 Eh
Sum of electronic and zero-point Energies -955.820129 Eh
Sum of electronic and thermal Energies -955.799821 Eh
Sum of electronic and thermal Enthalpies -955.798877 Eh
Sum of electronic and thermal Free Energies -955.869764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6098 -2.7293 -0.0767 9.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0066 -114.0089 -120.5900 11.4122 -8.0549 0.3101

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