GENERAL INFO

Title: 000027155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.476465271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2290 -3.1586 1.1369 4.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2097 -134.0710 -120.1126 3.1066 -7.7942 2.6304

JOB |

Energies

Energy Value Units
SCF Done: -902.476441502 Eh
Zero-point correction 0.345719 Eh
Thermal correction to Energy 0.366562 Eh
Thermal correction to Enthalpy 0.367507 Eh
Thermal correction to Gibbs Free Energy 0.288471 Eh
Sum of electronic and zero-point Energies -902.130723 Eh
Sum of electronic and thermal Energies -902.109879 Eh
Sum of electronic and thermal Enthalpies -902.108935 Eh
Sum of electronic and thermal Free Energies -902.187970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2357 -3.1204 1.2194 4.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1084 -133.4291 -120.4523 2.9803 -7.7322 2.6284

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