GENERAL INFO

Title: 000115080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1462.96042533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2722 -3.0304 4.2417 8.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1015 -179.2217 -187.8549 2.1436 0.8537 6.6376

JOB |

Energies

Energy Value Units
SCF Done: -1462.96028807 Eh
Zero-point correction 0.424853 Eh
Thermal correction to Energy 0.453343 Eh
Thermal correction to Enthalpy 0.454287 Eh
Thermal correction to Gibbs Free Energy 0.367997 Eh
Sum of electronic and zero-point Energies -1462.535435 Eh
Sum of electronic and thermal Energies -1462.506945 Eh
Sum of electronic and thermal Enthalpies -1462.506001 Eh
Sum of electronic and thermal Free Energies -1462.592291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7271 -2.6850 3.7510 8.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6937 -178.6333 -188.8240 2.4240 -1.2095 6.4751

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