GENERAL INFO

Title: 000220354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.495848474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 6.2240 -1.8652 6.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6162 -131.8217 -131.5368 -10.6034 -4.8963 1.8634

JOB |

Energies

Energy Value Units
SCF Done: -902.495850827 Eh
Zero-point correction 0.347162 Eh
Thermal correction to Energy 0.366721 Eh
Thermal correction to Enthalpy 0.367666 Eh
Thermal correction to Gibbs Free Energy 0.300693 Eh
Sum of electronic and zero-point Energies -902.148689 Eh
Sum of electronic and thermal Energies -902.129129 Eh
Sum of electronic and thermal Enthalpies -902.128185 Eh
Sum of electronic and thermal Free Energies -902.195158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3501 -6.1128 2.1590 6.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4856 -132.3416 -132.0248 11.1057 3.3817 1.8393

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