GENERAL INFO

Title: 000058075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35573
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: -882.889773742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3410 1.6623 -1.0001 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3662 -118.4028 -120.1209 -3.7718 -2.2009 4.6416

JOB |

Energies

Energy Value Units
SCF Done: -882.889675754 Eh
Zero-point correction 0.376368 Eh
Thermal correction to Energy 0.396433 Eh
Thermal correction to Enthalpy 0.397377 Eh
Thermal correction to Gibbs Free Energy 0.321040 Eh
Sum of electronic and zero-point Energies -882.513307 Eh
Sum of electronic and thermal Energies -882.493243 Eh
Sum of electronic and thermal Enthalpies -882.492299 Eh
Sum of electronic and thermal Free Energies -882.568636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3445 1.7781 0.7744 1.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4697 -119.6481 -118.8894 3.0413 -2.8111 -4.6576

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