GENERAL INFO

Title: 000278526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N
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: -714.134215871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2329 -1.3550 -3.7361 3.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5679 -107.0830 -115.9472 -2.1684 2.8864 -5.2793

JOB |

Energies

Energy Value Units
SCF Done: -714.134204864 Eh
Zero-point correction 0.332540 Eh
Thermal correction to Energy 0.350320 Eh
Thermal correction to Enthalpy 0.351264 Eh
Thermal correction to Gibbs Free Energy 0.286202 Eh
Sum of electronic and zero-point Energies -713.801665 Eh
Sum of electronic and thermal Energies -713.783885 Eh
Sum of electronic and thermal Enthalpies -713.782941 Eh
Sum of electronic and thermal Free Energies -713.848003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5064 -1.2775 -3.7366 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3303 -106.0434 -116.5415 -3.1892 1.5418 -5.3431

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