GENERAL INFO

Title: 000295644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186901
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: -708.674113192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 0.9071 0.2883 1.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3028 -89.0016 -96.9329 -7.3022 -2.4632 2.8587

JOB |

Energies

Energy Value Units
SCF Done: -708.674129383 Eh
Zero-point correction 0.251163 Eh
Thermal correction to Energy 0.266007 Eh
Thermal correction to Enthalpy 0.266951 Eh
Thermal correction to Gibbs Free Energy 0.208086 Eh
Sum of electronic and zero-point Energies -708.422966 Eh
Sum of electronic and thermal Energies -708.408122 Eh
Sum of electronic and thermal Enthalpies -708.407178 Eh
Sum of electronic and thermal Free Energies -708.466043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9110 0.8857 0.0247 1.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8533 -86.9321 -97.8544 8.9358 0.0081 0.1433

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