GENERAL INFO

Title: 000060532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1017.87859205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6766 -1.5676 -2.5622 4.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2828 -146.1268 -134.8981 4.6951 6.5579 9.5624

JOB |

Energies

Energy Value Units
SCF Done: -1017.87861009 Eh
Zero-point correction 0.387981 Eh
Thermal correction to Energy 0.410630 Eh
Thermal correction to Enthalpy 0.411574 Eh
Thermal correction to Gibbs Free Energy 0.332729 Eh
Sum of electronic and zero-point Energies -1017.490629 Eh
Sum of electronic and thermal Energies -1017.467980 Eh
Sum of electronic and thermal Enthalpies -1017.467036 Eh
Sum of electronic and thermal Free Energies -1017.545881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6879 2.9934 -0.0081 4.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0253 -129.5063 -151.5977 -7.4860 0.4339 0.4356

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