GENERAL INFO

Title: 000040718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -718.293548825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5091 -0.4129 1.2895 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7387 -84.5947 -95.0664 9.0977 5.3978 -1.1042

JOB |

Energies

Energy Value Units
SCF Done: -718.293417819 Eh
Zero-point correction 0.424534 Eh
Thermal correction to Energy 0.447033 Eh
Thermal correction to Enthalpy 0.447977 Eh
Thermal correction to Gibbs Free Energy 0.372020 Eh
Sum of electronic and zero-point Energies -717.868884 Eh
Sum of electronic and thermal Energies -717.846385 Eh
Sum of electronic and thermal Enthalpies -717.845441 Eh
Sum of electronic and thermal Free Energies -717.921398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7720 -1.0739 -0.1098 5.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2264 -86.8856 -96.3145 -4.3593 -1.8483 1.2548

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