GENERAL INFO

Title: 000019935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15247
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: -828.533137727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1184 1.3486 -0.1277 1.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7415 -109.0792 -117.4164 -1.3658 -1.8708 2.8479

JOB |

Energies

Energy Value Units
SCF Done: -828.533143889 Eh
Zero-point correction 0.363569 Eh
Thermal correction to Energy 0.384262 Eh
Thermal correction to Enthalpy 0.385206 Eh
Thermal correction to Gibbs Free Energy 0.309510 Eh
Sum of electronic and zero-point Energies -828.169575 Eh
Sum of electronic and thermal Energies -828.148882 Eh
Sum of electronic and thermal Enthalpies -828.147938 Eh
Sum of electronic and thermal Free Energies -828.223634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6528 1.6177 -0.2056 1.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6126 -110.2785 -117.7600 -2.9790 -2.3389 1.7103

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