GENERAL INFO

Title: 000016087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 4 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: -1177.75464139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3238 -0.2472 -0.0760 1.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4317 -146.0603 -156.0195 -9.0901 -0.0520 -7.0607

JOB |

Energies

Energy Value Units
SCF Done: -1177.75463010 Eh
Zero-point correction 0.325156 Eh
Thermal correction to Energy 0.346918 Eh
Thermal correction to Enthalpy 0.347862 Eh
Thermal correction to Gibbs Free Energy 0.269964 Eh
Sum of electronic and zero-point Energies -1177.429474 Eh
Sum of electronic and thermal Energies -1177.407712 Eh
Sum of electronic and thermal Enthalpies -1177.406768 Eh
Sum of electronic and thermal Free Energies -1177.484666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3134 0.2826 0.1213 1.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2422 -142.8035 -158.5179 9.6350 2.0101 -4.3201

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