GENERAL INFO

Title: 000052604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 25 N 5 O 1
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: -1429.04843859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9544 -5.4505 -2.5571 6.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7613 -171.2673 -199.3666 -12.6761 22.8240 -0.4486

JOB |

Energies

Energy Value Units
SCF Done: -1429.04842427 Eh
Zero-point correction 0.467979 Eh
Thermal correction to Energy 0.497108 Eh
Thermal correction to Enthalpy 0.498053 Eh
Thermal correction to Gibbs Free Energy 0.403253 Eh
Sum of electronic and zero-point Energies -1428.580446 Eh
Sum of electronic and thermal Energies -1428.551316 Eh
Sum of electronic and thermal Enthalpies -1428.550372 Eh
Sum of electronic and thermal Free Energies -1428.645171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0958 5.3696 2.6158 6.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8869 -172.1606 -199.7220 12.0925 -22.8681 -0.7776

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