GENERAL INFO

Title: 000250580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.558848747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9824 -0.2672 -1.3520 2.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6205 -127.4571 -126.7588 -5.4197 13.5101 4.5984

JOB |

Energies

Energy Value Units
SCF Done: -940.558883695 Eh
Zero-point correction 0.354501 Eh
Thermal correction to Energy 0.374316 Eh
Thermal correction to Enthalpy 0.375260 Eh
Thermal correction to Gibbs Free Energy 0.305584 Eh
Sum of electronic and zero-point Energies -940.204382 Eh
Sum of electronic and thermal Energies -940.184568 Eh
Sum of electronic and thermal Enthalpies -940.183624 Eh
Sum of electronic and thermal Free Energies -940.253300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0769 0.0065 1.2304 2.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4088 -125.7404 -128.5945 6.9051 13.2824 -2.9355

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