GENERAL INFO

Title: 000149867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1393.86595137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4790 -5.2230 -3.8277 8.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8010 -186.8227 -172.5011 3.5277 12.2033 -4.4730

JOB |

Energies

Energy Value Units
SCF Done: -1393.86590348 Eh
Zero-point correction 0.454159 Eh
Thermal correction to Energy 0.482865 Eh
Thermal correction to Enthalpy 0.483809 Eh
Thermal correction to Gibbs Free Energy 0.391386 Eh
Sum of electronic and zero-point Energies -1393.411745 Eh
Sum of electronic and thermal Energies -1393.383039 Eh
Sum of electronic and thermal Enthalpies -1393.382094 Eh
Sum of electronic and thermal Free Energies -1393.474517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5043 6.2502 1.6104 8.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6762 -181.7263 -178.6606 14.0182 -3.5672 -7.8529

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