GENERAL INFO

Title: 000263149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167877
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: -714.149460248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4000 -0.2892 -0.5745 1.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5241 -103.9511 -106.1879 -4.5835 -3.1362 -6.4091

JOB |

Energies

Energy Value Units
SCF Done: -714.149429028 Eh
Zero-point correction 0.333335 Eh
Thermal correction to Energy 0.350699 Eh
Thermal correction to Enthalpy 0.351644 Eh
Thermal correction to Gibbs Free Energy 0.285592 Eh
Sum of electronic and zero-point Energies -713.816094 Eh
Sum of electronic and thermal Energies -713.798730 Eh
Sum of electronic and thermal Enthalpies -713.797785 Eh
Sum of electronic and thermal Free Energies -713.863837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4278 0.3057 0.4909 1.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2283 -104.0183 -105.8099 4.8917 3.3857 -6.1341

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