GENERAL INFO

Title: 000038279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -957.806307466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1103 4.4102 -1.0534 4.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6354 -126.8532 -132.4415 1.8454 -6.5399 -0.1483

JOB |

Energies

Energy Value Units
SCF Done: -957.806299887 Eh
Zero-point correction 0.362681 Eh
Thermal correction to Energy 0.384681 Eh
Thermal correction to Enthalpy 0.385625 Eh
Thermal correction to Gibbs Free Energy 0.308641 Eh
Sum of electronic and zero-point Energies -957.443619 Eh
Sum of electronic and thermal Energies -957.421619 Eh
Sum of electronic and thermal Enthalpies -957.420675 Eh
Sum of electronic and thermal Free Energies -957.497658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0695 4.3371 -1.3250 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5243 -127.6000 -132.5278 0.1322 -6.2136 -0.2034

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