GENERAL INFO

Title: 000221140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31NO2
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: -1022.62997561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1657 0.7282 -1.3854 1.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4989 -140.8381 -144.5555 6.2674 0.7983 -2.1681

JOB |

Energies

Energy Value Units
SCF Done: -1022.62992880 Eh
Zero-point correction 0.474758 Eh
Thermal correction to Energy 0.500547 Eh
Thermal correction to Enthalpy 0.501491 Eh
Thermal correction to Gibbs Free Energy 0.414690 Eh
Sum of electronic and zero-point Energies -1022.155171 Eh
Sum of electronic and thermal Energies -1022.129382 Eh
Sum of electronic and thermal Enthalpies -1022.128437 Eh
Sum of electronic and thermal Free Energies -1022.215239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1646 1.0778 1.1364 1.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6305 -140.3391 -145.5411 -5.3070 2.5931 0.8818

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