GENERAL INFO

Title: 000146475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 5 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1540.89932971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9677 -6.9009 1.7400 7.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
721.9358 -168.7803 -195.3179 21.4778 11.5738 10.9066

JOB |

Energies

Energy Value Units
SCF Done: -1540.89933494 Eh
Zero-point correction 0.473908 Eh
Thermal correction to Energy 0.505405 Eh
Thermal correction to Enthalpy 0.506349 Eh
Thermal correction to Gibbs Free Energy 0.402929 Eh
Sum of electronic and zero-point Energies -1540.425427 Eh
Sum of electronic and thermal Energies -1540.393930 Eh
Sum of electronic and thermal Enthalpies -1540.392986 Eh
Sum of electronic and thermal Free Energies -1540.496406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0402 5.8593 3.2259 7.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
721.8737 -165.1615 -199.4418 25.8455 -4.1406 -2.1302

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