GENERAL INFO

Title: 000270402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.638730923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6969 -1.6864 -0.7707 7.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9558 -78.0829 -89.6814 10.3555 1.8814 1.2080

JOB |

Energies

Energy Value Units
SCF Done: -686.638700770 Eh
Zero-point correction 0.236678 Eh
Thermal correction to Energy 0.249157 Eh
Thermal correction to Enthalpy 0.250101 Eh
Thermal correction to Gibbs Free Energy 0.196764 Eh
Sum of electronic and zero-point Energies -686.402022 Eh
Sum of electronic and thermal Energies -686.389544 Eh
Sum of electronic and thermal Enthalpies -686.388600 Eh
Sum of electronic and thermal Free Energies -686.441936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6805 -1.7725 0.7458 7.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0689 -77.9365 -89.8899 -10.4559 1.6008 -0.1079

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