GENERAL INFO

Title: 000157739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -938.094273154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3654 2.5724 -0.2678 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9434 -94.0492 -131.8681 -5.7967 -0.2517 0.7456

JOB |

Energies

Energy Value Units
SCF Done: -938.094262624 Eh
Zero-point correction 0.379609 Eh
Thermal correction to Energy 0.398166 Eh
Thermal correction to Enthalpy 0.399110 Eh
Thermal correction to Gibbs Free Energy 0.334085 Eh
Sum of electronic and zero-point Energies -937.714653 Eh
Sum of electronic and thermal Energies -937.696097 Eh
Sum of electronic and thermal Enthalpies -937.695153 Eh
Sum of electronic and thermal Free Energies -937.760177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1374 2.1942 0.1572 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9316 -94.5361 -131.8976 5.8301 -0.2324 -0.0887

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