GENERAL INFO

Title: 000035829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.147015971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7953 0.7051 1.0739 5.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9377 -67.6445 -86.4501 8.0961 -4.5761 0.6059

JOB |

Energies

Energy Value Units
SCF Done: -672.147008724 Eh
Zero-point correction 0.281589 Eh
Thermal correction to Energy 0.296702 Eh
Thermal correction to Enthalpy 0.297646 Eh
Thermal correction to Gibbs Free Energy 0.240709 Eh
Sum of electronic and zero-point Energies -671.865420 Eh
Sum of electronic and thermal Energies -671.850307 Eh
Sum of electronic and thermal Enthalpies -671.849363 Eh
Sum of electronic and thermal Free Energies -671.906300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5761 -0.1066 -1.1509 5.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6744 -67.7997 -86.1426 -7.4151 5.2276 0.6071

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