GENERAL INFO

Title: 000285270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2
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: -1189.78144426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 0.2053 -0.0636 0.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8262 -168.9251 -167.3927 -22.5975 -22.2504 -4.8406

JOB |

Energies

Energy Value Units
SCF Done: -1189.78124249 Eh
Zero-point correction 0.470732 Eh
Thermal correction to Energy 0.495511 Eh
Thermal correction to Enthalpy 0.496455 Eh
Thermal correction to Gibbs Free Energy 0.412514 Eh
Sum of electronic and zero-point Energies -1189.310510 Eh
Sum of electronic and thermal Energies -1189.285732 Eh
Sum of electronic and thermal Enthalpies -1189.284788 Eh
Sum of electronic and thermal Free Energies -1189.368728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 -0.1024 -0.1908 0.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3869 -165.3170 -172.4391 -17.4877 25.7438 4.5428

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