GENERAL INFO

Title: 000004930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 1
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: -712.016758356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9222 0.5992 2.8019 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9325 -95.4041 -107.9514 -3.4738 -2.6220 5.8951

JOB |

Energies

Energy Value Units
SCF Done: -712.016692527 Eh
Zero-point correction 0.304267 Eh
Thermal correction to Energy 0.320491 Eh
Thermal correction to Enthalpy 0.321435 Eh
Thermal correction to Gibbs Free Energy 0.258997 Eh
Sum of electronic and zero-point Energies -711.712426 Eh
Sum of electronic and thermal Energies -711.696201 Eh
Sum of electronic and thermal Enthalpies -711.695257 Eh
Sum of electronic and thermal Free Energies -711.757696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9634 -1.4564 -2.4183 4.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4233 -92.9856 -110.3586 3.8135 0.3603 0.7737

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