GENERAL INFO

Title: 000107081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -753.862764623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -0.3453 -1.2736 1.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5984 -103.1673 -107.4010 -8.8013 -7.3570 5.1272

JOB |

Energies

Energy Value Units
SCF Done: -753.862729859 Eh
Zero-point correction 0.387397 Eh
Thermal correction to Energy 0.408815 Eh
Thermal correction to Enthalpy 0.409759 Eh
Thermal correction to Gibbs Free Energy 0.333749 Eh
Sum of electronic and zero-point Energies -753.475333 Eh
Sum of electronic and thermal Energies -753.453915 Eh
Sum of electronic and thermal Enthalpies -753.452971 Eh
Sum of electronic and thermal Free Energies -753.528981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6271 0.4333 -1.2511 1.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0348 -102.2102 -107.9857 -9.1350 6.6122 -5.0217

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