GENERAL INFO

Title: 000045709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 2
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: -978.645521347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6641 -0.2675 0.7032 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2929 -127.3790 -138.3216 -2.9863 -2.4401 7.0935

JOB |

Energies

Energy Value Units
SCF Done: -978.645492329 Eh
Zero-point correction 0.361473 Eh
Thermal correction to Energy 0.381225 Eh
Thermal correction to Enthalpy 0.382169 Eh
Thermal correction to Gibbs Free Energy 0.310819 Eh
Sum of electronic and zero-point Energies -978.284020 Eh
Sum of electronic and thermal Energies -978.264267 Eh
Sum of electronic and thermal Enthalpies -978.263323 Eh
Sum of electronic and thermal Free Energies -978.334673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6644 0.1515 0.7363 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2471 -125.8510 -139.6107 -3.4834 1.9906 -5.8462

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