GENERAL INFO

Title: 000015497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 1
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: -848.168953753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5911 -3.1783 0.2767 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8166 -128.4339 -120.7699 -7.9707 0.8134 1.7252

JOB |

Energies

Energy Value Units
SCF Done: -848.168915852 Eh
Zero-point correction 0.421312 Eh
Thermal correction to Energy 0.442434 Eh
Thermal correction to Enthalpy 0.443378 Eh
Thermal correction to Gibbs Free Energy 0.369998 Eh
Sum of electronic and zero-point Energies -847.747604 Eh
Sum of electronic and thermal Energies -847.726482 Eh
Sum of electronic and thermal Enthalpies -847.725538 Eh
Sum of electronic and thermal Free Energies -847.798918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7654 2.9974 0.5086 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2059 -127.1516 -121.0455 -8.7016 -1.4343 -2.1883

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