GENERAL INFO

Title: 000005836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2554
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: -977.597669544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9878 -0.6118 1.4362 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7619 -136.6243 -125.4172 -3.5187 7.6084 6.7478

JOB |

Energies

Energy Value Units
SCF Done: -977.597756466 Eh
Zero-point correction 0.353885 Eh
Thermal correction to Energy 0.372775 Eh
Thermal correction to Enthalpy 0.373719 Eh
Thermal correction to Gibbs Free Energy 0.308108 Eh
Sum of electronic and zero-point Energies -977.243871 Eh
Sum of electronic and thermal Energies -977.224982 Eh
Sum of electronic and thermal Enthalpies -977.224038 Eh
Sum of electronic and thermal Free Energies -977.289649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0155 -0.5500 1.3858 4.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1419 -137.4482 -123.5197 -4.7827 6.6418 4.4491

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