GENERAL INFO

Title: 000217770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N
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: -791.451235377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6034 0.5302 0.1598 0.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2218 -120.3682 -113.6396 -2.4169 1.6539 -3.6460

JOB |

Energies

Energy Value Units
SCF Done: -791.451210157 Eh
Zero-point correction 0.368391 Eh
Thermal correction to Energy 0.386666 Eh
Thermal correction to Enthalpy 0.387610 Eh
Thermal correction to Gibbs Free Energy 0.321009 Eh
Sum of electronic and zero-point Energies -791.082819 Eh
Sum of electronic and thermal Energies -791.064545 Eh
Sum of electronic and thermal Enthalpies -791.063600 Eh
Sum of electronic and thermal Free Energies -791.130201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5694 0.5487 -0.2138 0.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7373 -119.1639 -114.4439 2.8483 1.1582 4.3041

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