GENERAL INFO

Title: 000299541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O2
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: -1084.47624509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 -2.4570 0.2044 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4988 -142.4531 -149.7242 6.8537 1.0853 2.8994

JOB |

Energies

Energy Value Units
SCF Done: -1084.47625838 Eh
Zero-point correction 0.303716 Eh
Thermal correction to Energy 0.323325 Eh
Thermal correction to Enthalpy 0.324269 Eh
Thermal correction to Gibbs Free Energy 0.254964 Eh
Sum of electronic and zero-point Energies -1084.172543 Eh
Sum of electronic and thermal Energies -1084.152934 Eh
Sum of electronic and thermal Enthalpies -1084.151989 Eh
Sum of electronic and thermal Free Energies -1084.221295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6269 -2.4563 0.0045 2.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4121 -143.3126 -149.1766 -6.0619 1.7457 -3.0670

Report data Creative Commons License
This HTML file Creative Commons License