GENERAL INFO

Title: 000073530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43792
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: -762.768918336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -1.7320 -1.2397 2.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6923 -81.0813 -105.1019 -8.8220 5.0398 -0.7697

JOB |

Energies

Energy Value Units
SCF Done: -762.768918963 Eh
Zero-point correction 0.247924 Eh
Thermal correction to Energy 0.262530 Eh
Thermal correction to Enthalpy 0.263474 Eh
Thermal correction to Gibbs Free Energy 0.206452 Eh
Sum of electronic and zero-point Energies -762.520995 Eh
Sum of electronic and thermal Energies -762.506389 Eh
Sum of electronic and thermal Enthalpies -762.505445 Eh
Sum of electronic and thermal Free Energies -762.562467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.7411 1.2268 2.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2738 -81.4062 -105.4178 9.3109 -4.8476 -0.8472

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