GENERAL INFO

Title: 000099427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -711.069015284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4855 -1.7583 -1.5810 2.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1596 -103.2571 -98.6176 -2.2917 -7.9825 -1.7769

JOB |

Energies

Energy Value Units
SCF Done: -711.068988923 Eh
Zero-point correction 0.294526 Eh
Thermal correction to Energy 0.310983 Eh
Thermal correction to Enthalpy 0.311927 Eh
Thermal correction to Gibbs Free Energy 0.251023 Eh
Sum of electronic and zero-point Energies -710.774463 Eh
Sum of electronic and thermal Energies -710.758006 Eh
Sum of electronic and thermal Enthalpies -710.757062 Eh
Sum of electronic and thermal Free Energies -710.817966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4791 1.7872 1.5501 2.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9052 -103.4273 -98.6800 2.2480 7.5297 -1.7378

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