GENERAL INFO

Title: 000228103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142617
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: -669.386364182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7985 2.8645 1.5877 3.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7999 -82.8450 -100.5025 5.8396 -0.2873 0.7677

JOB |

Energies

Energy Value Units
SCF Done: -669.386382532 Eh
Zero-point correction 0.221713 Eh
Thermal correction to Energy 0.235813 Eh
Thermal correction to Enthalpy 0.236757 Eh
Thermal correction to Gibbs Free Energy 0.178743 Eh
Sum of electronic and zero-point Energies -669.164670 Eh
Sum of electronic and thermal Energies -669.150570 Eh
Sum of electronic and thermal Enthalpies -669.149625 Eh
Sum of electronic and thermal Free Energies -669.207639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9807 -3.0597 -1.0190 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2751 -93.6228 -92.5822 2.8930 2.3490 7.2948

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