GENERAL INFO

Title: 000021395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14368
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: -686.575707396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -4.3587 0.0023 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4788 -96.6197 -102.0391 -0.0189 12.7886 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -686.575692458 Eh
Zero-point correction 0.227360 Eh
Thermal correction to Energy 0.244781 Eh
Thermal correction to Enthalpy 0.245725 Eh
Thermal correction to Gibbs Free Energy 0.180409 Eh
Sum of electronic and zero-point Energies -686.348332 Eh
Sum of electronic and thermal Energies -686.330911 Eh
Sum of electronic and thermal Enthalpies -686.329967 Eh
Sum of electronic and thermal Free Energies -686.395283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -4.3584 -0.0009 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8667 -97.8617 -102.6516 0.0032 13.1157 -0.0047

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