GENERAL INFO

Title: 000145956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -958.764412023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6373 -2.6590 -0.8162 5.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5418 -135.4234 -133.9725 -19.7621 2.0460 7.4613

JOB |

Energies

Energy Value Units
SCF Done: -958.764381268 Eh
Zero-point correction 0.368111 Eh
Thermal correction to Energy 0.389890 Eh
Thermal correction to Enthalpy 0.390835 Eh
Thermal correction to Gibbs Free Energy 0.315835 Eh
Sum of electronic and zero-point Energies -958.396270 Eh
Sum of electronic and thermal Energies -958.374491 Eh
Sum of electronic and thermal Enthalpies -958.373547 Eh
Sum of electronic and thermal Free Energies -958.448546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5407 2.9208 0.2914 5.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9003 -136.1997 -135.6911 19.7193 -3.8428 8.9736

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