GENERAL INFO

Title: 000047192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -882.630940272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 1.2346 -3.9727 4.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8466 -113.7960 -116.3089 5.3373 -8.8732 -4.3125

JOB |

Energies

Energy Value Units
SCF Done: -882.630908073 Eh
Zero-point correction 0.358481 Eh
Thermal correction to Energy 0.378416 Eh
Thermal correction to Enthalpy 0.379360 Eh
Thermal correction to Gibbs Free Energy 0.307449 Eh
Sum of electronic and zero-point Energies -882.272427 Eh
Sum of electronic and thermal Energies -882.252492 Eh
Sum of electronic and thermal Enthalpies -882.251548 Eh
Sum of electronic and thermal Free Energies -882.323459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5460 -1.5025 4.0079 4.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1062 -112.4866 -116.1208 -2.6857 7.3266 -5.9549

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