GENERAL INFO

Title: 000277725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O4
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: -1032.01363736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2497 1.9310 -0.1831 2.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2857 -127.6861 -131.0578 -19.1801 -11.1846 1.3502

JOB |

Energies

Energy Value Units
SCF Done: -1032.01371794 Eh
Zero-point correction 0.277591 Eh
Thermal correction to Energy 0.297036 Eh
Thermal correction to Enthalpy 0.297980 Eh
Thermal correction to Gibbs Free Energy 0.227036 Eh
Sum of electronic and zero-point Energies -1031.736127 Eh
Sum of electronic and thermal Energies -1031.716682 Eh
Sum of electronic and thermal Enthalpies -1031.715738 Eh
Sum of electronic and thermal Free Energies -1031.786682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2224 1.9194 -0.4465 2.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3265 -129.0956 -131.2170 -21.1028 -8.7043 0.8815

Report data Creative Commons License
This HTML file Creative Commons License