GENERAL INFO

Title: 000148210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80405
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: -920.737907737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6290 -3.4024 1.3064 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6855 -133.6704 -132.0070 5.2682 3.6840 -1.8471

JOB |

Energies

Energy Value Units
SCF Done: -920.737917299 Eh
Zero-point correction 0.373367 Eh
Thermal correction to Energy 0.390602 Eh
Thermal correction to Enthalpy 0.391546 Eh
Thermal correction to Gibbs Free Energy 0.328212 Eh
Sum of electronic and zero-point Energies -920.364550 Eh
Sum of electronic and thermal Energies -920.347315 Eh
Sum of electronic and thermal Enthalpies -920.346371 Eh
Sum of electronic and thermal Free Energies -920.409705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7337 3.4326 1.1657 3.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1930 -134.2066 -132.1838 4.8843 -3.6546 1.9819

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