GENERAL INFO

Title: 000211451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126251
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: -631.372020801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2764 1.1644 -1.4519 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2993 -79.4462 -80.0115 10.6628 -6.0330 -0.3581

JOB |

Energies

Energy Value Units
SCF Done: -631.372008804 Eh
Zero-point correction 0.218653 Eh
Thermal correction to Energy 0.231490 Eh
Thermal correction to Enthalpy 0.232434 Eh
Thermal correction to Gibbs Free Energy 0.179304 Eh
Sum of electronic and zero-point Energies -631.153355 Eh
Sum of electronic and thermal Energies -631.140519 Eh
Sum of electronic and thermal Enthalpies -631.139574 Eh
Sum of electronic and thermal Free Energies -631.192705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1704 1.7477 -0.9380 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9567 -80.1534 -80.2063 12.4362 -1.1849 0.7545

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