GENERAL INFO

Title: 000118935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -909.428136585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5782 2.2341 0.0393 4.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4261 -127.0103 -138.7026 -6.8201 -2.6458 -1.7049

JOB |

Energies

Energy Value Units
SCF Done: -909.428083971 Eh
Zero-point correction 0.461286 Eh
Thermal correction to Energy 0.487101 Eh
Thermal correction to Enthalpy 0.488045 Eh
Thermal correction to Gibbs Free Energy 0.403593 Eh
Sum of electronic and zero-point Energies -908.966798 Eh
Sum of electronic and thermal Energies -908.940983 Eh
Sum of electronic and thermal Enthalpies -908.940038 Eh
Sum of electronic and thermal Free Energies -909.024491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5356 -2.3012 0.0639 4.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8089 -127.0526 -138.5856 -7.7372 0.2661 -0.7669

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