GENERAL INFO

Title: 000135025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -746.745722134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6394 -1.8180 1.5810 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2481 -96.2223 -104.1583 3.7470 -6.6952 -1.6524

JOB |

Energies

Energy Value Units
SCF Done: -746.745684204 Eh
Zero-point correction 0.258487 Eh
Thermal correction to Energy 0.273286 Eh
Thermal correction to Enthalpy 0.274230 Eh
Thermal correction to Gibbs Free Energy 0.214566 Eh
Sum of electronic and zero-point Energies -746.487198 Eh
Sum of electronic and thermal Energies -746.472398 Eh
Sum of electronic and thermal Enthalpies -746.471454 Eh
Sum of electronic and thermal Free Energies -746.531119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4738 2.2652 -1.0905 2.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7399 -95.2510 -104.4136 -6.0695 5.4509 0.0274

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