GENERAL INFO

Title: 000028874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -919.433748625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3210 -0.8997 0.5745 1.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5864 -119.3113 -125.8572 3.3254 3.3665 -1.5276

JOB |

Energies

Energy Value Units
SCF Done: -919.433708801 Eh
Zero-point correction 0.342158 Eh
Thermal correction to Energy 0.362233 Eh
Thermal correction to Enthalpy 0.363177 Eh
Thermal correction to Gibbs Free Energy 0.291754 Eh
Sum of electronic and zero-point Energies -919.091551 Eh
Sum of electronic and thermal Energies -919.071476 Eh
Sum of electronic and thermal Enthalpies -919.070532 Eh
Sum of electronic and thermal Free Energies -919.141955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2356 0.9111 0.5971 1.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4126 -118.6992 -125.7909 3.8713 -3.5697 1.3527

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