GENERAL INFO

Title: 000289043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3
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: -976.970019010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0869 0.5440 0.0789 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0451 -127.8449 -146.6702 -9.0877 0.3443 -1.4687

JOB |

Energies

Energy Value Units
SCF Done: -976.969975177 Eh
Zero-point correction 0.390355 Eh
Thermal correction to Energy 0.411293 Eh
Thermal correction to Enthalpy 0.412237 Eh
Thermal correction to Gibbs Free Energy 0.340914 Eh
Sum of electronic and zero-point Energies -976.579621 Eh
Sum of electronic and thermal Energies -976.558682 Eh
Sum of electronic and thermal Enthalpies -976.557738 Eh
Sum of electronic and thermal Free Energies -976.629061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1008 0.3574 0.0429 6.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6909 -130.8949 -146.7144 -11.7330 -0.4226 1.1650

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