GENERAL INFO

Title: 000290251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3
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: -942.467512570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0216 0.0012 -0.3243 1.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1745 -140.1362 -143.8272 0.0138 -1.6318 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -942.467543642 Eh
Zero-point correction 0.446739 Eh
Thermal correction to Energy 0.468461 Eh
Thermal correction to Enthalpy 0.469406 Eh
Thermal correction to Gibbs Free Energy 0.399313 Eh
Sum of electronic and zero-point Energies -942.020805 Eh
Sum of electronic and thermal Energies -941.999082 Eh
Sum of electronic and thermal Enthalpies -941.998138 Eh
Sum of electronic and thermal Free Energies -942.068230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0294 0.0011 -0.2977 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5364 -140.1353 -143.8942 0.0063 -0.9823 0.0003

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