GENERAL INFO

Title: 000238998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145049
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: -631.294504282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1363 0.0477 0.7190 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1746 -84.1180 -77.5039 -2.5311 1.3971 2.4645

JOB |

Energies

Energy Value Units
SCF Done: -631.294527875 Eh
Zero-point correction 0.216485 Eh
Thermal correction to Energy 0.230677 Eh
Thermal correction to Enthalpy 0.231622 Eh
Thermal correction to Gibbs Free Energy 0.172153 Eh
Sum of electronic and zero-point Energies -631.078043 Eh
Sum of electronic and thermal Energies -631.063850 Eh
Sum of electronic and thermal Enthalpies -631.062906 Eh
Sum of electronic and thermal Free Energies -631.122375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0954 0.8797 -0.0006 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6168 -76.8485 -84.7302 2.7255 -0.0589 0.0170

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