GENERAL INFO

Title: 000249818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153036
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: -708.701065551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0344 0.4000 0.6095 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6782 -104.7725 -95.4151 2.9926 3.6635 2.1251

JOB |

Energies

Energy Value Units
SCF Done: -708.701072635 Eh
Zero-point correction 0.251945 Eh
Thermal correction to Energy 0.267179 Eh
Thermal correction to Enthalpy 0.268123 Eh
Thermal correction to Gibbs Free Energy 0.208930 Eh
Sum of electronic and zero-point Energies -708.449128 Eh
Sum of electronic and thermal Energies -708.433894 Eh
Sum of electronic and thermal Enthalpies -708.432949 Eh
Sum of electronic and thermal Free Energies -708.492142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0194 -0.3905 0.6634 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1999 -104.8846 -95.1377 3.0011 -4.2419 -1.8894

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