GENERAL INFO

Title: 000064256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 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: -870.428832681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4398 -1.8607 -1.4755 2.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6007 -131.4189 -123.8681 6.3419 2.0202 -5.7188

JOB |

Energies

Energy Value Units
SCF Done: -870.428575918 Eh
Zero-point correction 0.456997 Eh
Thermal correction to Energy 0.477587 Eh
Thermal correction to Enthalpy 0.478531 Eh
Thermal correction to Gibbs Free Energy 0.404973 Eh
Sum of electronic and zero-point Energies -869.971579 Eh
Sum of electronic and thermal Energies -869.950989 Eh
Sum of electronic and thermal Enthalpies -869.950045 Eh
Sum of electronic and thermal Free Energies -870.023603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 -1.8985 1.4548 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0142 -132.0895 -123.7208 -5.4514 1.3561 5.7905

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