GENERAL INFO

Title: 000060764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45339
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: -1210.90185113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4585 1.0524 0.3126 3.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5627 -145.5317 -154.2090 -12.0399 1.7140 9.5812

JOB |

Energies

Energy Value Units
SCF Done: -1210.90176760 Eh
Zero-point correction 0.485949 Eh
Thermal correction to Energy 0.514762 Eh
Thermal correction to Enthalpy 0.515706 Eh
Thermal correction to Gibbs Free Energy 0.425425 Eh
Sum of electronic and zero-point Energies -1210.415819 Eh
Sum of electronic and thermal Energies -1210.387006 Eh
Sum of electronic and thermal Enthalpies -1210.386061 Eh
Sum of electronic and thermal Free Energies -1210.476343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3991 -1.2710 0.0191 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0584 -143.6295 -157.8282 12.8578 -4.0309 7.8147

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