GENERAL INFO

Title: 000052253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1001.84390602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7251 -3.1169 -2.1785 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6043 -128.9686 -138.7727 22.3492 6.6678 0.6187

JOB |

Energies

Energy Value Units
SCF Done: -1001.84390042 Eh
Zero-point correction 0.477818 Eh
Thermal correction to Energy 0.504839 Eh
Thermal correction to Enthalpy 0.505783 Eh
Thermal correction to Gibbs Free Energy 0.418846 Eh
Sum of electronic and zero-point Energies -1001.366082 Eh
Sum of electronic and thermal Energies -1001.339062 Eh
Sum of electronic and thermal Enthalpies -1001.338117 Eh
Sum of electronic and thermal Free Energies -1001.425054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9459 3.2288 -0.8776 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0330 -144.5742 -137.6192 18.3874 3.7127 4.0726

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