GENERAL INFO

Title: 000003884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1652
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: -804.614671206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6560 -6.2721 2.4469 7.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5161 -121.4186 -106.9353 3.9866 -3.3949 6.2838

JOB |

Energies

Energy Value Units
SCF Done: -804.614711081 Eh
Zero-point correction 0.249065 Eh
Thermal correction to Energy 0.265716 Eh
Thermal correction to Enthalpy 0.266661 Eh
Thermal correction to Gibbs Free Energy 0.204096 Eh
Sum of electronic and zero-point Energies -804.365647 Eh
Sum of electronic and thermal Energies -804.348995 Eh
Sum of electronic and thermal Enthalpies -804.348050 Eh
Sum of electronic and thermal Free Energies -804.410615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4317 -6.3667 0.2703 7.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0264 -121.4133 -104.7499 -10.6557 -0.5186 1.4385

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