GENERAL INFO

Title: 000294209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.337149947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3842 -0.6550 3.1697 3.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6798 -82.6499 -95.3184 -0.8952 -0.7683 -2.0010

JOB |

Energies

Energy Value Units
SCF Done: -669.337148249 Eh
Zero-point correction 0.219622 Eh
Thermal correction to Energy 0.234923 Eh
Thermal correction to Enthalpy 0.235867 Eh
Thermal correction to Gibbs Free Energy 0.176105 Eh
Sum of electronic and zero-point Energies -669.117526 Eh
Sum of electronic and thermal Energies -669.102225 Eh
Sum of electronic and thermal Enthalpies -669.101281 Eh
Sum of electronic and thermal Free Energies -669.161044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5894 -2.0577 2.4580 3.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6114 -83.8332 -93.7699 -0.4613 -1.9331 4.0651

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