GENERAL INFO

Title: 000269972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.691662754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2575 -1.6405 -0.7638 3.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5580 -94.6023 -98.1251 1.4524 -8.9310 6.3562

JOB |

Energies

Energy Value Units
SCF Done: -746.691659175 Eh
Zero-point correction 0.257207 Eh
Thermal correction to Energy 0.273049 Eh
Thermal correction to Enthalpy 0.273993 Eh
Thermal correction to Gibbs Free Energy 0.212362 Eh
Sum of electronic and zero-point Energies -746.434452 Eh
Sum of electronic and thermal Energies -746.418610 Eh
Sum of electronic and thermal Enthalpies -746.417666 Eh
Sum of electronic and thermal Free Energies -746.479297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3084 1.7136 -0.0358 3.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7429 -89.9164 -103.3526 3.5520 7.7364 1.6437

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