GENERAL INFO

Title: 000043036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -866.654296665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3062 -1.4834 -2.9376 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2607 -127.5714 -118.5785 -3.7001 -3.7064 -3.6193

JOB |

Energies

Energy Value Units
SCF Done: -866.654269758 Eh
Zero-point correction 0.370902 Eh
Thermal correction to Energy 0.391651 Eh
Thermal correction to Enthalpy 0.392595 Eh
Thermal correction to Gibbs Free Energy 0.318030 Eh
Sum of electronic and zero-point Energies -866.283368 Eh
Sum of electronic and thermal Energies -866.262618 Eh
Sum of electronic and thermal Enthalpies -866.261674 Eh
Sum of electronic and thermal Free Energies -866.336240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4593 -1.2765 2.9623 3.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1718 -126.8213 -118.5565 4.1220 -4.2782 3.6501

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