GENERAL INFO

Title: 000003424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 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: -941.560636072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7462 2.3452 -2.6533 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8333 -127.2424 -135.4174 10.9659 4.6256 0.7592

JOB |

Energies

Energy Value Units
SCF Done: -941.560683548 Eh
Zero-point correction 0.359610 Eh
Thermal correction to Energy 0.381336 Eh
Thermal correction to Enthalpy 0.382280 Eh
Thermal correction to Gibbs Free Energy 0.307178 Eh
Sum of electronic and zero-point Energies -941.201074 Eh
Sum of electronic and thermal Energies -941.179347 Eh
Sum of electronic and thermal Enthalpies -941.178403 Eh
Sum of electronic and thermal Free Energies -941.253506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6392 0.3460 -2.5928 4.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9296 -130.5880 -135.2470 -7.3492 -4.4244 3.2027

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