GENERAL INFO

Title: 000200384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 2 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: -998.377343519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3165 -8.5540 1.0951 8.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3096 -108.7112 -133.2259 23.6522 -3.7582 7.7583

JOB |

Energies

Energy Value Units
SCF Done: -998.377318668 Eh
Zero-point correction 0.416154 Eh
Thermal correction to Energy 0.436755 Eh
Thermal correction to Enthalpy 0.437699 Eh
Thermal correction to Gibbs Free Energy 0.369105 Eh
Sum of electronic and zero-point Energies -997.961164 Eh
Sum of electronic and thermal Energies -997.940563 Eh
Sum of electronic and thermal Enthalpies -997.939619 Eh
Sum of electronic and thermal Free Energies -998.008214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 8.2122 1.1311 8.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1342 -107.4628 -133.5666 22.6349 3.6647 -8.0487

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