GENERAL INFO

Title: 000129948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.506649889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7217 -0.4406 1.3844 3.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5778 -111.6373 -126.4949 -5.6918 -2.5206 -9.8026

JOB |

Energies

Energy Value Units
SCF Done: -902.506667472 Eh
Zero-point correction 0.348678 Eh
Thermal correction to Energy 0.367983 Eh
Thermal correction to Enthalpy 0.368928 Eh
Thermal correction to Gibbs Free Energy 0.298840 Eh
Sum of electronic and zero-point Energies -902.157990 Eh
Sum of electronic and thermal Energies -902.138684 Eh
Sum of electronic and thermal Enthalpies -902.137740 Eh
Sum of electronic and thermal Free Energies -902.207827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7373 -0.4545 -1.3366 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7071 -110.0931 -127.7937 5.2484 -3.2260 8.5211

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