GENERAL INFO

Title: 000129044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 5 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: -1387.58809905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4277 -1.3382 -0.0337 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5261 -176.9318 -176.4713 -0.8183 -10.5185 2.1609

JOB |

Energies

Energy Value Units
SCF Done: -1387.58805212 Eh
Zero-point correction 0.409238 Eh
Thermal correction to Energy 0.435699 Eh
Thermal correction to Enthalpy 0.436643 Eh
Thermal correction to Gibbs Free Energy 0.345348 Eh
Sum of electronic and zero-point Energies -1387.178814 Eh
Sum of electronic and thermal Energies -1387.152353 Eh
Sum of electronic and thermal Enthalpies -1387.151409 Eh
Sum of electronic and thermal Free Energies -1387.242704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4168 1.3141 0.3098 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4224 -175.9961 -177.7652 -3.3818 9.2266 -1.9338

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