GENERAL INFO

Title: 000002377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/283
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: -828.544693256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1187 -0.7795 0.6455 2.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2677 -115.9795 -121.6022 2.4021 -2.7362 0.0549

JOB |

Energies

Energy Value Units
SCF Done: -828.544693557 Eh
Zero-point correction 0.365659 Eh
Thermal correction to Energy 0.385850 Eh
Thermal correction to Enthalpy 0.386794 Eh
Thermal correction to Gibbs Free Energy 0.312610 Eh
Sum of electronic and zero-point Energies -828.179034 Eh
Sum of electronic and thermal Energies -828.158843 Eh
Sum of electronic and thermal Enthalpies -828.157899 Eh
Sum of electronic and thermal Free Energies -828.232084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0753 0.8945 0.6369 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5701 -115.7463 -121.6136 2.7606 2.5315 -0.1984

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