GENERAL INFO

Title: 000050524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 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: -1281.81393137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7781 0.3898 0.8450 2.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9243 -169.8593 -174.6976 4.4839 -1.7248 12.8187

JOB |

Energies

Energy Value Units
SCF Done: -1281.81392854 Eh
Zero-point correction 0.462393 Eh
Thermal correction to Energy 0.491445 Eh
Thermal correction to Enthalpy 0.492389 Eh
Thermal correction to Gibbs Free Energy 0.397114 Eh
Sum of electronic and zero-point Energies -1281.351535 Eh
Sum of electronic and thermal Energies -1281.322483 Eh
Sum of electronic and thermal Enthalpies -1281.321539 Eh
Sum of electronic and thermal Free Energies -1281.416815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7444 -0.4939 0.8989 2.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4311 -169.4500 -174.8042 4.6071 1.6489 -12.7917

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