GENERAL INFO

Title: 000009419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 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: -936.729278557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9056 3.7344 0.5220 3.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9377 -128.7504 -132.3534 -1.0117 6.4601 -6.8214

JOB |

Energies

Energy Value Units
SCF Done: -936.729280018 Eh
Zero-point correction 0.354669 Eh
Thermal correction to Energy 0.374714 Eh
Thermal correction to Enthalpy 0.375659 Eh
Thermal correction to Gibbs Free Energy 0.305878 Eh
Sum of electronic and zero-point Energies -936.374611 Eh
Sum of electronic and thermal Energies -936.354566 Eh
Sum of electronic and thermal Enthalpies -936.353621 Eh
Sum of electronic and thermal Free Energies -936.423402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2286 3.5891 -0.8052 3.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6210 -127.8980 -133.3598 0.2383 7.1221 6.0969

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