GENERAL INFO

Title: 000040510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -903.473135478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9548 -1.8505 -0.0497 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0743 -108.9869 -134.0534 5.9677 -4.1451 1.3040

JOB |

Energies

Energy Value Units
SCF Done: -903.473074175 Eh
Zero-point correction 0.357384 Eh
Thermal correction to Energy 0.376394 Eh
Thermal correction to Enthalpy 0.377339 Eh
Thermal correction to Gibbs Free Energy 0.308924 Eh
Sum of electronic and zero-point Energies -903.115691 Eh
Sum of electronic and thermal Energies -903.096680 Eh
Sum of electronic and thermal Enthalpies -903.095736 Eh
Sum of electronic and thermal Free Energies -903.164150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1252 -1.5826 0.4770 2.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0857 -111.1821 -133.5032 -6.2497 -0.9637 -5.6573

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