GENERAL INFO

Title: 000250114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.634007111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8362 4.3326 3.5599 5.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7810 -94.8694 -98.8751 7.2973 8.4317 -2.3852

JOB |

Energies

Energy Value Units
SCF Done: -708.633980628 Eh
Zero-point correction 0.248959 Eh
Thermal correction to Energy 0.265375 Eh
Thermal correction to Enthalpy 0.266319 Eh
Thermal correction to Gibbs Free Energy 0.204210 Eh
Sum of electronic and zero-point Energies -708.385021 Eh
Sum of electronic and thermal Energies -708.368606 Eh
Sum of electronic and thermal Enthalpies -708.367661 Eh
Sum of electronic and thermal Free Energies -708.429770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6010 -4.5435 3.3378 5.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5856 -98.9263 -100.4360 3.2308 -4.0415 5.2422

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