GENERAL INFO

Title: 000060528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.901521186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 -1.7700 -1.1897 2.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8950 -139.6339 -131.2844 2.4919 -1.6117 6.7653

JOB |

Energies

Energy Value Units
SCF Done: -943.901540530 Eh
Zero-point correction 0.409603 Eh
Thermal correction to Energy 0.429511 Eh
Thermal correction to Enthalpy 0.430456 Eh
Thermal correction to Gibbs Free Energy 0.357665 Eh
Sum of electronic and zero-point Energies -943.491938 Eh
Sum of electronic and thermal Energies -943.472029 Eh
Sum of electronic and thermal Enthalpies -943.471085 Eh
Sum of electronic and thermal Free Energies -943.543876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1676 2.1327 0.0866 2.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9926 -130.4776 -140.6348 0.7730 2.8656 -5.9814

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