GENERAL INFO

Title: 000053809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 3
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: -804.628734932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4565 0.6307 -0.3724 0.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6975 -97.2002 -106.0231 5.3248 -2.6296 1.9709

JOB |

Energies

Energy Value Units
SCF Done: -804.628699126 Eh
Zero-point correction 0.250543 Eh
Thermal correction to Energy 0.266927 Eh
Thermal correction to Enthalpy 0.267871 Eh
Thermal correction to Gibbs Free Energy 0.205168 Eh
Sum of electronic and zero-point Energies -804.378156 Eh
Sum of electronic and thermal Energies -804.361773 Eh
Sum of electronic and thermal Enthalpies -804.360828 Eh
Sum of electronic and thermal Free Energies -804.423531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7940 -0.1366 0.3111 0.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8615 -100.8973 -105.2916 2.8302 -0.3878 3.6872

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