GENERAL INFO

Title: 000227362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143268
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: -631.329527006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4980 -4.3086 -2.3428 5.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1145 -86.7592 -77.6108 18.5931 6.8934 -3.6294

JOB |

Energies

Energy Value Units
SCF Done: -631.329562789 Eh
Zero-point correction 0.219290 Eh
Thermal correction to Energy 0.231565 Eh
Thermal correction to Enthalpy 0.232509 Eh
Thermal correction to Gibbs Free Energy 0.179257 Eh
Sum of electronic and zero-point Energies -631.110273 Eh
Sum of electronic and thermal Energies -631.097998 Eh
Sum of electronic and thermal Enthalpies -631.097054 Eh
Sum of electronic and thermal Free Energies -631.150305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4777 -4.9145 0.0371 5.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7090 -88.4497 -77.0296 18.9411 -3.3437 3.5048

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