GENERAL INFO

Title: 000194236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -686.614581642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0903 2.6284 -0.8145 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4202 -74.8422 -92.6628 3.1875 -2.1268 1.1580

JOB |

Energies

Energy Value Units
SCF Done: -686.614552520 Eh
Zero-point correction 0.233097 Eh
Thermal correction to Energy 0.248097 Eh
Thermal correction to Enthalpy 0.249041 Eh
Thermal correction to Gibbs Free Energy 0.188167 Eh
Sum of electronic and zero-point Energies -686.381455 Eh
Sum of electronic and thermal Energies -686.366456 Eh
Sum of electronic and thermal Enthalpies -686.365512 Eh
Sum of electronic and thermal Free Energies -686.426386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2042 -2.5792 0.4487 4.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0295 -74.2502 -92.1015 -2.0895 0.2462 0.6763

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