GENERAL INFO

Title: 000025653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.496251414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7738 0.8768 2.0517 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0512 -79.6157 -80.8606 6.4609 6.9386 -0.7697

JOB |

Energies

Energy Value Units
SCF Done: -595.496197610 Eh
Zero-point correction 0.244547 Eh
Thermal correction to Energy 0.257332 Eh
Thermal correction to Enthalpy 0.258277 Eh
Thermal correction to Gibbs Free Energy 0.203022 Eh
Sum of electronic and zero-point Energies -595.251651 Eh
Sum of electronic and thermal Energies -595.238865 Eh
Sum of electronic and thermal Enthalpies -595.237921 Eh
Sum of electronic and thermal Free Energies -595.293176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0090 0.6717 1.4921 5.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0449 -79.0540 -79.1686 4.9174 2.9054 0.3333

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