GENERAL INFO

Title: 000246439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O3
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: -840.226018080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 -4.5070 0.0000 4.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5546 -120.3681 -108.5998 0.6225 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -840.226019973 Eh
Zero-point correction 0.209373 Eh
Thermal correction to Energy 0.224404 Eh
Thermal correction to Enthalpy 0.225348 Eh
Thermal correction to Gibbs Free Energy 0.165849 Eh
Sum of electronic and zero-point Energies -840.016647 Eh
Sum of electronic and thermal Energies -840.001616 Eh
Sum of electronic and thermal Enthalpies -840.000672 Eh
Sum of electronic and thermal Free Energies -840.060171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 -4.5084 0.0000 4.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5409 -120.2560 -108.5997 0.2009 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License