GENERAL INFO

Title: 000002868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 2
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: -1084.46581209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2036 -2.4324 2.7955 3.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2103 -141.3916 -136.2717 0.3954 3.7669 -15.0643

JOB |

Energies

Energy Value Units
SCF Done: -1084.46586736 Eh
Zero-point correction 0.305444 Eh
Thermal correction to Energy 0.325527 Eh
Thermal correction to Enthalpy 0.326471 Eh
Thermal correction to Gibbs Free Energy 0.254201 Eh
Sum of electronic and zero-point Energies -1084.160424 Eh
Sum of electronic and thermal Energies -1084.140340 Eh
Sum of electronic and thermal Enthalpies -1084.139396 Eh
Sum of electronic and thermal Free Energies -1084.211667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 -3.6990 0.0189 3.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9781 -123.6112 -154.2171 -1.7643 0.8005 0.0982

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