GENERAL INFO

Title: 000020220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15021
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: -936.742079754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8127 -3.8280 -1.9432 4.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3726 -131.3211 -129.9930 -4.6797 -4.5188 2.7212

JOB |

Energies

Energy Value Units
SCF Done: -936.742097049 Eh
Zero-point correction 0.355381 Eh
Thermal correction to Energy 0.375332 Eh
Thermal correction to Enthalpy 0.376276 Eh
Thermal correction to Gibbs Free Energy 0.305561 Eh
Sum of electronic and zero-point Energies -936.386716 Eh
Sum of electronic and thermal Energies -936.366765 Eh
Sum of electronic and thermal Enthalpies -936.365821 Eh
Sum of electronic and thermal Free Energies -936.436536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8935 3.9728 1.5838 4.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0379 -130.1006 -130.1607 6.0170 4.8144 3.2481

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