GENERAL INFO

Title: 000035894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -882.903156943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 1.1505 2.4332 2.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3227 -111.4774 -126.4414 1.9553 0.8589 1.5810

JOB |

Energies

Energy Value Units
SCF Done: -882.903135316 Eh
Zero-point correction 0.373977 Eh
Thermal correction to Energy 0.395114 Eh
Thermal correction to Enthalpy 0.396058 Eh
Thermal correction to Gibbs Free Energy 0.321350 Eh
Sum of electronic and zero-point Energies -882.529159 Eh
Sum of electronic and thermal Energies -882.508021 Eh
Sum of electronic and thermal Enthalpies -882.507077 Eh
Sum of electronic and thermal Free Energies -882.581785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 -1.1671 -2.4227 2.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0119 -111.6440 -126.2522 -2.1909 -1.1962 1.5137

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