GENERAL INFO

Title: 000297045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N
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: -868.754689120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 0.6189 -0.2070 0.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9901 -124.1314 -127.8183 -3.6980 -1.3642 -3.3385

JOB |

Energies

Energy Value Units
SCF Done: -868.754795071 Eh
Zero-point correction 0.401510 Eh
Thermal correction to Energy 0.422010 Eh
Thermal correction to Enthalpy 0.422955 Eh
Thermal correction to Gibbs Free Energy 0.352627 Eh
Sum of electronic and zero-point Energies -868.353285 Eh
Sum of electronic and thermal Energies -868.332785 Eh
Sum of electronic and thermal Enthalpies -868.331840 Eh
Sum of electronic and thermal Free Energies -868.402168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0974 -0.6361 0.1167 0.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8047 -125.1768 -128.9829 4.4634 1.2842 -3.3861

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