GENERAL INFO

Title: 000202436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -828.780191069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4623 1.6726 1.5445 2.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0554 -109.8875 -117.2109 -3.3551 -1.5027 -4.4972

JOB |

Energies

Energy Value Units
SCF Done: -828.780201740 Eh
Zero-point correction 0.378039 Eh
Thermal correction to Energy 0.399145 Eh
Thermal correction to Enthalpy 0.400089 Eh
Thermal correction to Gibbs Free Energy 0.327620 Eh
Sum of electronic and zero-point Energies -828.402163 Eh
Sum of electronic and thermal Energies -828.381056 Eh
Sum of electronic and thermal Enthalpies -828.380112 Eh
Sum of electronic and thermal Free Energies -828.452582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 -1.5897 1.6089 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8789 -110.0748 -117.6457 -3.1096 1.2778 4.4336

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