GENERAL INFO

Title: 000296540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.693457450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3521 -2.5134 0.7622 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8535 -116.7394 -126.7733 -15.9857 -1.9122 1.5110

JOB |

Energies

Energy Value Units
SCF Done: -860.693454701 Eh
Zero-point correction 0.263552 Eh
Thermal correction to Energy 0.278930 Eh
Thermal correction to Enthalpy 0.279874 Eh
Thermal correction to Gibbs Free Energy 0.220871 Eh
Sum of electronic and zero-point Energies -860.429902 Eh
Sum of electronic and thermal Energies -860.414525 Eh
Sum of electronic and thermal Enthalpies -860.413580 Eh
Sum of electronic and thermal Free Energies -860.472584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4936 -2.2073 1.0259 4.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6862 -113.9891 -127.0386 -15.6259 -0.5732 0.9878

Report data Creative Commons License
This HTML file Creative Commons License