GENERAL INFO

Title: 000202036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1152.82741038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6019 -0.7437 1.3394 1.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2491 -168.0272 -162.3326 -19.6977 -11.9727 2.5785

JOB |

Energies

Energy Value Units
SCF Done: -1152.82738077 Eh
Zero-point correction 0.480055 Eh
Thermal correction to Energy 0.507233 Eh
Thermal correction to Enthalpy 0.508177 Eh
Thermal correction to Gibbs Free Energy 0.419131 Eh
Sum of electronic and zero-point Energies -1152.347326 Eh
Sum of electronic and thermal Energies -1152.320148 Eh
Sum of electronic and thermal Enthalpies -1152.319204 Eh
Sum of electronic and thermal Free Energies -1152.408250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6313 -0.7369 1.3297 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6207 -169.1079 -163.2788 -19.3203 -10.4131 1.7169

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