GENERAL INFO

Title: 000043135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 1
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: -904.670491153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9871 -2.8935 -1.6025 3.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3607 -131.3764 -132.2799 4.9371 6.9719 3.7568

JOB |

Energies

Energy Value Units
SCF Done: -904.670455156 Eh
Zero-point correction 0.378124 Eh
Thermal correction to Energy 0.397736 Eh
Thermal correction to Enthalpy 0.398681 Eh
Thermal correction to Gibbs Free Energy 0.327033 Eh
Sum of electronic and zero-point Energies -904.292332 Eh
Sum of electronic and thermal Energies -904.272719 Eh
Sum of electronic and thermal Enthalpies -904.271775 Eh
Sum of electronic and thermal Free Energies -904.343422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 -3.2919 0.4383 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1090 -129.1509 -134.7718 -6.1794 4.3176 -2.4321

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