GENERAL INFO

Title: 000148447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -762.769369849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 1.3673 -0.5053 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9093 -82.7958 -105.3482 9.5256 4.8130 2.7761

JOB |

Energies

Energy Value Units
SCF Done: -762.769362444 Eh
Zero-point correction 0.248189 Eh
Thermal correction to Energy 0.262912 Eh
Thermal correction to Enthalpy 0.263856 Eh
Thermal correction to Gibbs Free Energy 0.206057 Eh
Sum of electronic and zero-point Energies -762.521174 Eh
Sum of electronic and thermal Energies -762.506450 Eh
Sum of electronic and thermal Enthalpies -762.505506 Eh
Sum of electronic and thermal Free Energies -762.563306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7844 1.3517 0.4811 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9968 -83.5961 -105.3022 -10.2213 5.0525 -3.0489

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