GENERAL INFO

Title: 000277048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.449354923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8032 0.0613 -0.7469 1.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8986 -98.7871 -103.7335 -3.5865 -2.6616 -1.0034

JOB |

Energies

Energy Value Units
SCF Done: -803.449414878 Eh
Zero-point correction 0.229733 Eh
Thermal correction to Energy 0.244884 Eh
Thermal correction to Enthalpy 0.245828 Eh
Thermal correction to Gibbs Free Energy 0.186584 Eh
Sum of electronic and zero-point Energies -803.219682 Eh
Sum of electronic and thermal Energies -803.204531 Eh
Sum of electronic and thermal Enthalpies -803.203587 Eh
Sum of electronic and thermal Free Energies -803.262831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8733 0.1570 0.5279 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3331 -98.0917 -104.0849 4.5541 0.6936 -1.5794

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