GENERAL INFO

Title: 000237960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.485742070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9388 3.5230 0.8966 4.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5757 -86.8723 -87.1470 0.5406 -9.7091 7.5738

JOB |

Energies

Energy Value Units
SCF Done: -685.485753455 Eh
Zero-point correction 0.215285 Eh
Thermal correction to Energy 0.228077 Eh
Thermal correction to Enthalpy 0.229021 Eh
Thermal correction to Gibbs Free Energy 0.174024 Eh
Sum of electronic and zero-point Energies -685.270469 Eh
Sum of electronic and thermal Energies -685.257677 Eh
Sum of electronic and thermal Enthalpies -685.256733 Eh
Sum of electronic and thermal Free Energies -685.311729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1470 -3.3495 0.8543 4.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8669 -86.7351 -87.5500 1.4934 9.3849 -7.9722

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