GENERAL INFO

Title: 000049821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -828.560685133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9147 2.6283 1.7812 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1493 -114.8695 -120.9862 -4.3562 -0.2500 -0.0812

JOB |

Energies

Energy Value Units
SCF Done: -828.560625238 Eh
Zero-point correction 0.368138 Eh
Thermal correction to Energy 0.386472 Eh
Thermal correction to Enthalpy 0.387416 Eh
Thermal correction to Gibbs Free Energy 0.320072 Eh
Sum of electronic and zero-point Energies -828.192487 Eh
Sum of electronic and thermal Energies -828.174153 Eh
Sum of electronic and thermal Enthalpies -828.173209 Eh
Sum of electronic and thermal Free Energies -828.240554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 2.9494 1.0041 3.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5682 -114.8617 -120.6067 -4.4322 0.9734 -2.0119

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