GENERAL INFO

Title: 000215169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: -1060.69092086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 0.4104 -2.9719 3.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0663 -150.5039 -157.0598 -0.3319 -8.3185 2.9979

JOB |

Energies

Energy Value Units
SCF Done: -1060.69104287 Eh
Zero-point correction 0.481915 Eh
Thermal correction to Energy 0.507270 Eh
Thermal correction to Enthalpy 0.508215 Eh
Thermal correction to Gibbs Free Energy 0.423330 Eh
Sum of electronic and zero-point Energies -1060.209127 Eh
Sum of electronic and thermal Energies -1060.183773 Eh
Sum of electronic and thermal Enthalpies -1060.182828 Eh
Sum of electronic and thermal Free Energies -1060.267713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7281 0.9051 0.9106 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3101 -142.5279 -151.2592 -4.3752 3.0332 0.5963

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