GENERAL INFO

Title: 000079514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 O 2
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: -986.932902503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8768 0.9781 1.4550 1.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1228 -139.9149 -141.1324 4.2226 4.2884 5.6927

JOB |

Energies

Energy Value Units
SCF Done: -986.932791955 Eh
Zero-point correction 0.509532 Eh
Thermal correction to Energy 0.536340 Eh
Thermal correction to Enthalpy 0.537285 Eh
Thermal correction to Gibbs Free Energy 0.449676 Eh
Sum of electronic and zero-point Energies -986.423260 Eh
Sum of electronic and thermal Energies -986.396451 Eh
Sum of electronic and thermal Enthalpies -986.395507 Eh
Sum of electronic and thermal Free Energies -986.483116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8870 -1.3075 1.1600 1.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3410 -137.5203 -143.6158 5.2178 -2.5494 -4.6629

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