GENERAL INFO

Title: 000086672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 4 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: -1375.18996032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1669 0.8623 -0.1450 12.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9131 -179.1648 -192.6217 -24.8727 -6.7785 -0.2204

JOB |

Energies

Energy Value Units
SCF Done: -1375.18997905 Eh
Zero-point correction 0.485487 Eh
Thermal correction to Energy 0.516491 Eh
Thermal correction to Enthalpy 0.517435 Eh
Thermal correction to Gibbs Free Energy 0.421038 Eh
Sum of electronic and zero-point Energies -1374.704492 Eh
Sum of electronic and thermal Energies -1374.673488 Eh
Sum of electronic and thermal Enthalpies -1374.672544 Eh
Sum of electronic and thermal Free Energies -1374.768941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1866 0.5113 0.1137 12.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4268 -178.2082 -192.6046 25.9117 -5.9723 1.1331

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