GENERAL INFO

Title: 000032867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1
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: -712.973446776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 -0.0228 0.7809 1.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9263 -102.4101 -107.6027 1.7161 -4.1850 7.1777

JOB |

Energies

Energy Value Units
SCF Done: -712.973447617 Eh
Zero-point correction 0.312360 Eh
Thermal correction to Energy 0.328172 Eh
Thermal correction to Enthalpy 0.329117 Eh
Thermal correction to Gibbs Free Energy 0.269041 Eh
Sum of electronic and zero-point Energies -712.661087 Eh
Sum of electronic and thermal Energies -712.645275 Eh
Sum of electronic and thermal Enthalpies -712.644331 Eh
Sum of electronic and thermal Free Energies -712.704407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 -0.2379 -0.7270 1.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0155 -98.3568 -111.7755 -0.2027 4.2231 3.6042

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