GENERAL INFO

Title: 000150990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2
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: -724.714037367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4388 3.1843 -0.0908 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0158 -81.8735 -93.5085 -4.7159 -10.1197 -0.4824

JOB |

Energies

Energy Value Units
SCF Done: -724.714087192 Eh
Zero-point correction 0.240506 Eh
Thermal correction to Energy 0.255911 Eh
Thermal correction to Enthalpy 0.256855 Eh
Thermal correction to Gibbs Free Energy 0.196966 Eh
Sum of electronic and zero-point Energies -724.473581 Eh
Sum of electronic and thermal Energies -724.458176 Eh
Sum of electronic and thermal Enthalpies -724.457232 Eh
Sum of electronic and thermal Free Energies -724.517121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2927 3.2476 0.0375 3.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2367 -82.0804 -93.5937 4.6137 -10.1108 0.6518

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