GENERAL INFO

Title: 000115697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -979.789819064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8697 0.8189 0.0253 2.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9001 -128.7430 -138.3615 1.2391 5.7154 1.1579

JOB |

Energies

Energy Value Units
SCF Done: -979.789785185 Eh
Zero-point correction 0.383014 Eh
Thermal correction to Energy 0.403464 Eh
Thermal correction to Enthalpy 0.404408 Eh
Thermal correction to Gibbs Free Energy 0.332904 Eh
Sum of electronic and zero-point Energies -979.406771 Eh
Sum of electronic and thermal Energies -979.386321 Eh
Sum of electronic and thermal Enthalpies -979.385377 Eh
Sum of electronic and thermal Free Energies -979.456881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9855 0.4760 0.0392 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2238 -127.6793 -138.5828 3.5613 5.1323 1.8617

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