GENERAL INFO

Title: 000112236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1
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: -556.149855493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8987 -1.0345 -1.0330 3.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7574 -64.3659 -84.0540 -7.3961 7.4112 -1.0816

JOB |

Energies

Energy Value Units
SCF Done: -556.149856747 Eh
Zero-point correction 0.210505 Eh
Thermal correction to Energy 0.223522 Eh
Thermal correction to Enthalpy 0.224467 Eh
Thermal correction to Gibbs Free Energy 0.171583 Eh
Sum of electronic and zero-point Energies -555.939352 Eh
Sum of electronic and thermal Energies -555.926334 Eh
Sum of electronic and thermal Enthalpies -555.925390 Eh
Sum of electronic and thermal Free Energies -555.978274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8959 0.8285 -1.2103 3.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8619 -64.7571 -83.9427 -8.4827 -5.8191 -2.3037

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