GENERAL INFO

Title: 000027233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 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: -1021.44286554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3408 -3.1469 -0.9002 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7792 -119.6908 -143.3972 -12.2476 -1.0380 -3.4113

JOB |

Energies

Energy Value Units
SCF Done: -1021.44282777 Eh
Zero-point correction 0.453117 Eh
Thermal correction to Energy 0.478545 Eh
Thermal correction to Enthalpy 0.479489 Eh
Thermal correction to Gibbs Free Energy 0.393486 Eh
Sum of electronic and zero-point Energies -1020.989711 Eh
Sum of electronic and thermal Energies -1020.964283 Eh
Sum of electronic and thermal Enthalpies -1020.963339 Eh
Sum of electronic and thermal Free Energies -1021.049342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 -3.2743 1.2395 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5835 -125.7693 -143.9505 16.4972 -1.4494 2.5452

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