GENERAL INFO

Title: 000159348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 7 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: -1311.50676277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5541 -4.1245 4.6109 6.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0843 -145.2231 -178.6765 -30.3068 -8.6209 7.7376

JOB |

Energies

Energy Value Units
SCF Done: -1311.50671328 Eh
Zero-point correction 0.479024 Eh
Thermal correction to Energy 0.509233 Eh
Thermal correction to Enthalpy 0.510177 Eh
Thermal correction to Gibbs Free Energy 0.413656 Eh
Sum of electronic and zero-point Energies -1311.027690 Eh
Sum of electronic and thermal Energies -1310.997480 Eh
Sum of electronic and thermal Enthalpies -1310.996536 Eh
Sum of electronic and thermal Free Energies -1311.093058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1579 3.9662 -4.9395 6.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3142 -146.6135 -178.5881 31.5215 6.4403 8.2896

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