GENERAL INFO

Title: 000184939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -753.647829265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8593 2.0405 0.4840 2.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6153 -103.7351 -109.0569 -1.8813 -0.2096 1.5911

JOB |

Energies

Energy Value Units
SCF Done: -753.647835343 Eh
Zero-point correction 0.378713 Eh
Thermal correction to Energy 0.396598 Eh
Thermal correction to Enthalpy 0.397542 Eh
Thermal correction to Gibbs Free Energy 0.334316 Eh
Sum of electronic and zero-point Energies -753.269123 Eh
Sum of electronic and thermal Energies -753.251237 Eh
Sum of electronic and thermal Enthalpies -753.250293 Eh
Sum of electronic and thermal Free Energies -753.313520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8814 2.0327 -0.4757 2.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6917 -103.2962 -109.1017 1.7276 -0.2394 -1.5436

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