GENERAL INFO

Title: 000029489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3
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: -707.704494362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2653 3.3463 -0.2863 3.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6953 -90.4523 -92.2828 12.9760 -0.0909 4.0111

JOB |

Energies

Energy Value Units
SCF Done: -707.704497534 Eh
Zero-point correction 0.243510 Eh
Thermal correction to Energy 0.259318 Eh
Thermal correction to Enthalpy 0.260262 Eh
Thermal correction to Gibbs Free Energy 0.197962 Eh
Sum of electronic and zero-point Energies -707.460987 Eh
Sum of electronic and thermal Energies -707.445180 Eh
Sum of electronic and thermal Enthalpies -707.444236 Eh
Sum of electronic and thermal Free Energies -707.506535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0912 3.3968 -0.3861 3.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2552 -88.3162 -91.9424 14.2174 -2.6823 2.3605

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