GENERAL INFO

Title: 000241398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2O2
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: -1265.79008290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.9907 0.0006 3.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5510 -172.7743 -171.4778 -0.0016 12.3095 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1265.79007933 Eh
Zero-point correction 0.478748 Eh
Thermal correction to Energy 0.505033 Eh
Thermal correction to Enthalpy 0.505977 Eh
Thermal correction to Gibbs Free Energy 0.419796 Eh
Sum of electronic and zero-point Energies -1265.311332 Eh
Sum of electronic and thermal Energies -1265.285047 Eh
Sum of electronic and thermal Enthalpies -1265.284102 Eh
Sum of electronic and thermal Free Energies -1265.370283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.9907 -0.0001 3.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3896 -173.1871 -171.6394 0.0000 -12.1639 -0.0007

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