GENERAL INFO

Title: 000141017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 4
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: -1210.95665131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 -1.8045 1.8176 2.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0978 -175.7153 -163.7286 -4.6909 5.3458 -10.8446

JOB |

Energies

Energy Value Units
SCF Done: -1210.95661327 Eh
Zero-point correction 0.489192 Eh
Thermal correction to Energy 0.517530 Eh
Thermal correction to Enthalpy 0.518474 Eh
Thermal correction to Gibbs Free Energy 0.424861 Eh
Sum of electronic and zero-point Energies -1210.467421 Eh
Sum of electronic and thermal Energies -1210.439084 Eh
Sum of electronic and thermal Enthalpies -1210.438139 Eh
Sum of electronic and thermal Free Energies -1210.531752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 2.2238 -1.2689 2.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6824 -168.9042 -170.7273 6.6545 -1.6301 -11.8584

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