GENERAL INFO

Title: 000157806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94846
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: -902.482658319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0272 -1.6884 2.6217 3.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7670 -115.0494 -133.0275 4.8144 -4.9872 2.8239

JOB |

Energies

Energy Value Units
SCF Done: -902.482516723 Eh
Zero-point correction 0.345984 Eh
Thermal correction to Energy 0.364918 Eh
Thermal correction to Enthalpy 0.365862 Eh
Thermal correction to Gibbs Free Energy 0.294492 Eh
Sum of electronic and zero-point Energies -902.136532 Eh
Sum of electronic and thermal Energies -902.117598 Eh
Sum of electronic and thermal Enthalpies -902.116654 Eh
Sum of electronic and thermal Free Energies -902.188025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0998 2.2597 2.0784 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5279 -117.7411 -130.6336 5.6763 3.1284 -7.0079

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