GENERAL INFO

Title: 000216048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2
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: -925.226405716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3090 0.0438 0.0422 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4732 -137.0948 -129.5487 3.8065 -1.5189 -1.0063

JOB |

Energies

Energy Value Units
SCF Done: -925.226413101 Eh
Zero-point correction 0.441531 Eh
Thermal correction to Energy 0.463419 Eh
Thermal correction to Enthalpy 0.464363 Eh
Thermal correction to Gibbs Free Energy 0.386987 Eh
Sum of electronic and zero-point Energies -924.784882 Eh
Sum of electronic and thermal Energies -924.762994 Eh
Sum of electronic and thermal Enthalpies -924.762050 Eh
Sum of electronic and thermal Free Energies -924.839426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3095 0.0425 -0.0383 0.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8031 -136.5436 -129.9127 -3.8961 -0.7226 2.1268

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