GENERAL INFO

Title: 000286030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.368779360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2978 0.3524 0.2571 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3809 -77.1480 -83.7666 -12.8719 -4.4350 -0.2220

JOB |

Energies

Energy Value Units
SCF Done: -631.368776805 Eh
Zero-point correction 0.218950 Eh
Thermal correction to Energy 0.231711 Eh
Thermal correction to Enthalpy 0.232655 Eh
Thermal correction to Gibbs Free Energy 0.179459 Eh
Sum of electronic and zero-point Energies -631.149827 Eh
Sum of electronic and thermal Energies -631.137066 Eh
Sum of electronic and thermal Enthalpies -631.136122 Eh
Sum of electronic and thermal Free Energies -631.189318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2995 -0.3125 0.2795 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0501 -76.9416 -83.8137 -12.8140 4.6054 0.1799

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