GENERAL INFO

Title: 000063409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1127.26362551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4523 -2.4642 -3.4480 4.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1937 -134.0668 -150.3773 -1.6242 4.1634 -1.4459

JOB |

Energies

Energy Value Units
SCF Done: -1127.26356101 Eh
Zero-point correction 0.400906 Eh
Thermal correction to Energy 0.423166 Eh
Thermal correction to Enthalpy 0.424111 Eh
Thermal correction to Gibbs Free Energy 0.347319 Eh
Sum of electronic and zero-point Energies -1126.862655 Eh
Sum of electronic and thermal Energies -1126.840395 Eh
Sum of electronic and thermal Enthalpies -1126.839450 Eh
Sum of electronic and thermal Free Energies -1126.916242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2383 1.8513 3.4104 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7204 -135.8151 -150.9032 -7.8026 -3.1193 -2.5264

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