GENERAL INFO

Title: 000020784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -940.551053960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5848 -1.8898 3.0312 3.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6237 -127.2018 -131.1801 0.3993 -1.2072 1.6131

JOB |

Energies

Energy Value Units
SCF Done: -940.551094491 Eh
Zero-point correction 0.354083 Eh
Thermal correction to Energy 0.373809 Eh
Thermal correction to Enthalpy 0.374753 Eh
Thermal correction to Gibbs Free Energy 0.305143 Eh
Sum of electronic and zero-point Energies -940.197011 Eh
Sum of electronic and thermal Energies -940.177286 Eh
Sum of electronic and thermal Enthalpies -940.176341 Eh
Sum of electronic and thermal Free Energies -940.245951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 2.5422 -2.3998 3.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0376 -127.5462 -130.1010 -3.1184 0.2979 2.3677

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