GENERAL INFO

Title: 000209545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 3 O 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: -788.123666884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7524 0.1299 4.2921 4.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8850 -105.9427 -114.3761 -3.7117 7.4305 0.1350

JOB |

Energies

Energy Value Units
SCF Done: -788.123479913 Eh
Zero-point correction 0.399739 Eh
Thermal correction to Energy 0.419482 Eh
Thermal correction to Enthalpy 0.420426 Eh
Thermal correction to Gibbs Free Energy 0.348474 Eh
Sum of electronic and zero-point Energies -787.723741 Eh
Sum of electronic and thermal Energies -787.703998 Eh
Sum of electronic and thermal Enthalpies -787.703054 Eh
Sum of electronic and thermal Free Energies -787.775006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7238 1.8720 -3.8700 4.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7150 -109.0714 -112.2620 7.5388 -4.5278 3.3912

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