GENERAL INFO

Title: 000200896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -906.071600882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 3.3936 -1.2886 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1618 -124.4719 -124.5644 6.8757 -3.8273 1.1021

JOB |

Energies

Energy Value Units
SCF Done: -906.071579928 Eh
Zero-point correction 0.416503 Eh
Thermal correction to Energy 0.437267 Eh
Thermal correction to Enthalpy 0.438211 Eh
Thermal correction to Gibbs Free Energy 0.365615 Eh
Sum of electronic and zero-point Energies -905.655077 Eh
Sum of electronic and thermal Energies -905.634313 Eh
Sum of electronic and thermal Enthalpies -905.633369 Eh
Sum of electronic and thermal Free Energies -905.705965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2732 -3.2224 1.2127 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1536 -127.3317 -124.7824 -5.4374 3.2836 2.1161

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