GENERAL INFO

Title: 000200482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -920.601799101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0862 2.2420 -0.9550 3.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8154 -139.3507 -126.4377 -8.3388 1.2769 8.6089

JOB |

Energies

Energy Value Units
SCF Done: -920.601851485 Eh
Zero-point correction 0.361162 Eh
Thermal correction to Energy 0.382698 Eh
Thermal correction to Enthalpy 0.383643 Eh
Thermal correction to Gibbs Free Energy 0.307085 Eh
Sum of electronic and zero-point Energies -920.240689 Eh
Sum of electronic and thermal Energies -920.219153 Eh
Sum of electronic and thermal Enthalpies -920.218209 Eh
Sum of electronic and thermal Free Energies -920.294766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2100 1.9004 1.2456 3.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1679 -135.8504 -128.7350 9.4667 3.1023 -9.7849

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