GENERAL INFO

Title: 000198608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -866.613885109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5059 -0.1271 -0.4000 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5237 -119.3765 -125.6242 5.4928 -6.5734 -3.8758

JOB |

Energies

Energy Value Units
SCF Done: -866.613807962 Eh
Zero-point correction 0.371502 Eh
Thermal correction to Energy 0.390311 Eh
Thermal correction to Enthalpy 0.391255 Eh
Thermal correction to Gibbs Free Energy 0.322984 Eh
Sum of electronic and zero-point Energies -866.242306 Eh
Sum of electronic and thermal Energies -866.223497 Eh
Sum of electronic and thermal Enthalpies -866.222553 Eh
Sum of electronic and thermal Free Energies -866.290824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4915 0.0172 0.4672 1.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8557 -118.0144 -127.5267 -7.1258 -4.4895 1.2697

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