GENERAL INFO

Title: 000237192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144687
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: -631.366979410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8892 5.1801 2.7090 6.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9209 -87.2042 -82.2788 -11.6982 -5.8947 -8.0849

JOB |

Energies

Energy Value Units
SCF Done: -631.366953613 Eh
Zero-point correction 0.218610 Eh
Thermal correction to Energy 0.231592 Eh
Thermal correction to Enthalpy 0.232537 Eh
Thermal correction to Gibbs Free Energy 0.177861 Eh
Sum of electronic and zero-point Energies -631.148344 Eh
Sum of electronic and thermal Energies -631.135361 Eh
Sum of electronic and thermal Enthalpies -631.134417 Eh
Sum of electronic and thermal Free Energies -631.189092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1041 5.2915 2.3055 6.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3417 -87.6255 -81.2615 -11.7513 -4.9642 -7.7293

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