GENERAL INFO

Title: 000201592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -827.336437716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1561 2.1409 -0.7011 2.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4721 -114.4059 -113.0061 4.5807 2.7963 -4.7713

JOB |

Energies

Energy Value Units
SCF Done: -827.336401384 Eh
Zero-point correction 0.344251 Eh
Thermal correction to Energy 0.361558 Eh
Thermal correction to Enthalpy 0.362502 Eh
Thermal correction to Gibbs Free Energy 0.296602 Eh
Sum of electronic and zero-point Energies -826.992151 Eh
Sum of electronic and thermal Energies -826.974844 Eh
Sum of electronic and thermal Enthalpies -826.973900 Eh
Sum of electronic and thermal Free Energies -827.039800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4372 2.2149 0.0362 2.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5629 -113.0013 -116.1638 3.6085 2.9009 -5.0350

Report data Creative Commons License
This HTML file Creative Commons License