GENERAL INFO

Title: 000040091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.759735927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2312 2.1255 -0.1558 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9387 -80.1219 -93.0368 4.7416 -7.3171 2.0974

JOB |

Energies

Energy Value Units
SCF Done: -671.759724228 Eh
Zero-point correction 0.267212 Eh
Thermal correction to Energy 0.282487 Eh
Thermal correction to Enthalpy 0.283432 Eh
Thermal correction to Gibbs Free Energy 0.225517 Eh
Sum of electronic and zero-point Energies -671.492512 Eh
Sum of electronic and thermal Energies -671.477237 Eh
Sum of electronic and thermal Enthalpies -671.476293 Eh
Sum of electronic and thermal Free Energies -671.534207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2460 2.1217 0.0664 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6279 -80.2495 -93.2490 -5.1269 -6.8385 -3.2050

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