GENERAL INFO

Title: 000260605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N5O
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: -1119.84634662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7412 1.3149 -2.3984 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0568 -144.8147 -140.1575 -10.1603 -11.8631 -2.4522

JOB |

Energies

Energy Value Units
SCF Done: -1119.84629079 Eh
Zero-point correction 0.331515 Eh
Thermal correction to Energy 0.353613 Eh
Thermal correction to Enthalpy 0.354557 Eh
Thermal correction to Gibbs Free Energy 0.278401 Eh
Sum of electronic and zero-point Energies -1119.514776 Eh
Sum of electronic and thermal Energies -1119.492678 Eh
Sum of electronic and thermal Enthalpies -1119.491734 Eh
Sum of electronic and thermal Free Energies -1119.567890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8067 -1.8578 1.9483 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3927 -143.4649 -142.0367 5.9428 14.0225 -3.8672

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