GENERAL INFO

Title: 000022562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19095
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: -977.621056498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4591 1.4447 -0.1854 5.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6251 -128.7787 -126.3473 -3.3691 4.5875 5.1954

JOB |

Energies

Energy Value Units
SCF Done: -977.621050975 Eh
Zero-point correction 0.354683 Eh
Thermal correction to Energy 0.373407 Eh
Thermal correction to Enthalpy 0.374351 Eh
Thermal correction to Gibbs Free Energy 0.309002 Eh
Sum of electronic and zero-point Energies -977.266368 Eh
Sum of electronic and thermal Energies -977.247644 Eh
Sum of electronic and thermal Enthalpies -977.246700 Eh
Sum of electronic and thermal Free Energies -977.312049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3975 1.6595 0.1822 5.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0046 -130.1229 -125.0737 -3.6173 3.5651 4.7894

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