GENERAL INFO

Title: 000156944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 4
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: -1052.78801192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2687 1.4717 -1.0686 4.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4316 -125.5224 -136.8680 12.4285 1.7773 10.2012

JOB |

Energies

Energy Value Units
SCF Done: -1052.78802150 Eh
Zero-point correction 0.353435 Eh
Thermal correction to Energy 0.376332 Eh
Thermal correction to Enthalpy 0.377276 Eh
Thermal correction to Gibbs Free Energy 0.300531 Eh
Sum of electronic and zero-point Energies -1052.434587 Eh
Sum of electronic and thermal Energies -1052.411689 Eh
Sum of electronic and thermal Enthalpies -1052.410745 Eh
Sum of electronic and thermal Free Energies -1052.487490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5061 0.0737 1.1035 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1212 -116.9528 -138.3089 -11.2829 -1.7181 -8.9797

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