GENERAL INFO

Title: 000291938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181481
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: -631.360314796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1194 -5.8382 0.2778 5.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3401 -86.3015 -82.9118 -14.4617 0.2090 3.4826

JOB |

Energies

Energy Value Units
SCF Done: -631.360311262 Eh
Zero-point correction 0.219417 Eh
Thermal correction to Energy 0.232123 Eh
Thermal correction to Enthalpy 0.233067 Eh
Thermal correction to Gibbs Free Energy 0.179097 Eh
Sum of electronic and zero-point Energies -631.140895 Eh
Sum of electronic and thermal Energies -631.128188 Eh
Sum of electronic and thermal Enthalpies -631.127244 Eh
Sum of electronic and thermal Free Energies -631.181214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2105 -5.7871 0.8022 5.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9300 -86.2010 -83.6601 -13.7202 1.2350 4.1458

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