GENERAL INFO

Title: 000039235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.46758019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 1.0167 -3.8900 4.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0302 -157.0381 -151.1954 12.4593 -18.1836 2.0675

JOB |

Energies

Energy Value Units
SCF Done: -1149.46755424 Eh
Zero-point correction 0.430278 Eh
Thermal correction to Energy 0.455225 Eh
Thermal correction to Enthalpy 0.456169 Eh
Thermal correction to Gibbs Free Energy 0.370617 Eh
Sum of electronic and zero-point Energies -1149.037276 Eh
Sum of electronic and thermal Energies -1149.012330 Eh
Sum of electronic and thermal Enthalpies -1149.011385 Eh
Sum of electronic and thermal Free Energies -1149.096937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 -1.7577 3.6332 4.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9055 -158.3623 -150.6696 -15.9554 15.4440 1.1621

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