GENERAL INFO

Title: 000131425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75214
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: -712.008062607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7068 3.7349 -0.3021 4.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7217 -101.5609 -105.6197 7.2871 -0.0352 -0.5338

JOB |

Energies

Energy Value Units
SCF Done: -712.008094520 Eh
Zero-point correction 0.303925 Eh
Thermal correction to Energy 0.320501 Eh
Thermal correction to Enthalpy 0.321445 Eh
Thermal correction to Gibbs Free Energy 0.258152 Eh
Sum of electronic and zero-point Energies -711.704170 Eh
Sum of electronic and thermal Energies -711.687594 Eh
Sum of electronic and thermal Enthalpies -711.686649 Eh
Sum of electronic and thermal Free Energies -711.749942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6918 3.7539 0.0179 4.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7255 -101.5844 -105.6885 8.4018 0.1114 -0.0683

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