GENERAL INFO

Title: 000132004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74921
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: -686.643617456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -0.7279 0.8223 1.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8869 -82.2704 -94.1386 -0.5680 7.3550 1.4421

JOB |

Energies

Energy Value Units
SCF Done: -686.643608340 Eh
Zero-point correction 0.234618 Eh
Thermal correction to Energy 0.249341 Eh
Thermal correction to Enthalpy 0.250285 Eh
Thermal correction to Gibbs Free Energy 0.191604 Eh
Sum of electronic and zero-point Energies -686.408991 Eh
Sum of electronic and thermal Energies -686.394267 Eh
Sum of electronic and thermal Enthalpies -686.393323 Eh
Sum of electronic and thermal Free Energies -686.452004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1844 0.9906 0.4671 1.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9266 -84.8853 -91.3307 -3.9418 -6.3561 -5.1862

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