GENERAL INFO

Title: 000043810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 5 O 4
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: -1384.36392111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4899 1.1814 0.5661 12.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3665 -172.1619 -171.3696 6.4942 5.7187 -4.3800

JOB |

Energies

Energy Value Units
SCF Done: -1384.36392561 Eh
Zero-point correction 0.371270 Eh
Thermal correction to Energy 0.396627 Eh
Thermal correction to Enthalpy 0.397572 Eh
Thermal correction to Gibbs Free Energy 0.313096 Eh
Sum of electronic and zero-point Energies -1383.992656 Eh
Sum of electronic and thermal Energies -1383.967298 Eh
Sum of electronic and thermal Enthalpies -1383.966354 Eh
Sum of electronic and thermal Free Energies -1384.050830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4817 1.3711 0.2046 12.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7025 -172.3594 -171.1720 7.6250 3.9700 -4.2279

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