GENERAL INFO

Title: 000035497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 9 O 3
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: -1643.58067618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7735 4.8988 -0.0018 6.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2032 -147.5875 -219.7334 4.7836 0.0333 -0.0825

JOB |

Energies

Energy Value Units
SCF Done: -1643.58065153 Eh
Zero-point correction 0.429620 Eh
Thermal correction to Energy 0.458536 Eh
Thermal correction to Enthalpy 0.459480 Eh
Thermal correction to Gibbs Free Energy 0.366023 Eh
Sum of electronic and zero-point Energies -1643.151032 Eh
Sum of electronic and thermal Energies -1643.122116 Eh
Sum of electronic and thermal Enthalpies -1643.121172 Eh
Sum of electronic and thermal Free Energies -1643.214629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5307 -5.1238 -0.0018 6.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2936 -146.9851 -219.7323 2.7710 -0.0363 0.0818

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