GENERAL INFO

Title: 000202030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.491587572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0947 2.7720 1.8562 10.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6919 -111.0459 -116.9034 18.7647 1.7995 -4.5895

JOB |

Energies

Energy Value Units
SCF Done: -945.491600560 Eh
Zero-point correction 0.443444 Eh
Thermal correction to Energy 0.465528 Eh
Thermal correction to Enthalpy 0.466472 Eh
Thermal correction to Gibbs Free Energy 0.390832 Eh
Sum of electronic and zero-point Energies -945.048157 Eh
Sum of electronic and thermal Energies -945.026073 Eh
Sum of electronic and thermal Enthalpies -945.025129 Eh
Sum of electronic and thermal Free Energies -945.100768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1475 -4.0439 1.3228 9.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7805 -117.7889 -120.0170 -6.4992 -1.9539 -4.9385

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