GENERAL INFO

Title: 000015584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3
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: -977.664137155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1728 -0.9205 0.2089 2.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6995 -122.9774 -131.9905 0.7669 5.0127 -6.2762

JOB |

Energies

Energy Value Units
SCF Done: -977.664079046 Eh
Zero-point correction 0.348096 Eh
Thermal correction to Energy 0.371029 Eh
Thermal correction to Enthalpy 0.371973 Eh
Thermal correction to Gibbs Free Energy 0.294499 Eh
Sum of electronic and zero-point Energies -977.315983 Eh
Sum of electronic and thermal Energies -977.293050 Eh
Sum of electronic and thermal Enthalpies -977.292106 Eh
Sum of electronic and thermal Free Energies -977.369580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2196 0.8300 0.0232 2.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4328 -120.7126 -134.0340 1.4781 -5.1772 3.9268

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