GENERAL INFO

Title: 000104633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1075.50347014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 0.1767 0.4511 1.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7053 -143.2602 -148.5210 -9.7983 -24.9315 -0.1909

JOB |

Energies

Energy Value Units
SCF Done: -1075.50350279 Eh
Zero-point correction 0.449380 Eh
Thermal correction to Energy 0.472709 Eh
Thermal correction to Enthalpy 0.473653 Eh
Thermal correction to Gibbs Free Energy 0.397534 Eh
Sum of electronic and zero-point Energies -1075.054123 Eh
Sum of electronic and thermal Energies -1075.030794 Eh
Sum of electronic and thermal Enthalpies -1075.029850 Eh
Sum of electronic and thermal Free Energies -1075.105968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 -0.2056 -0.4460 1.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8171 -143.0995 -148.4434 9.9046 24.6389 -0.1325

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