GENERAL INFO

Title: 000256989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O2
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: -880.531047964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8006 -3.1671 -2.7938 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3190 -120.5408 -123.8229 4.7763 2.6729 5.6132

JOB |

Energies

Energy Value Units
SCF Done: -880.530997127 Eh
Zero-point correction 0.249738 Eh
Thermal correction to Energy 0.265146 Eh
Thermal correction to Enthalpy 0.266090 Eh
Thermal correction to Gibbs Free Energy 0.206223 Eh
Sum of electronic and zero-point Energies -880.281259 Eh
Sum of electronic and thermal Energies -880.265852 Eh
Sum of electronic and thermal Enthalpies -880.264907 Eh
Sum of electronic and thermal Free Energies -880.324774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 4.1959 0.0081 4.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5877 -114.9392 -127.9987 -5.9484 0.0230 -0.0159

Report data Creative Commons License
This HTML file Creative Commons License