GENERAL INFO

Title: 000083270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -631.368414426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0081 1.3917 -1.0488 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6012 -82.9162 -85.1128 20.7142 -1.1534 2.6554

JOB |

Energies

Energy Value Units
SCF Done: -631.368414424 Eh
Zero-point correction 0.216681 Eh
Thermal correction to Energy 0.230730 Eh
Thermal correction to Enthalpy 0.231674 Eh
Thermal correction to Gibbs Free Energy 0.174513 Eh
Sum of electronic and zero-point Energies -631.151733 Eh
Sum of electronic and thermal Energies -631.137684 Eh
Sum of electronic and thermal Enthalpies -631.136740 Eh
Sum of electronic and thermal Free Energies -631.193901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0412 -1.2715 1.1056 3.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8724 -83.2428 -85.6344 -20.3400 2.3316 2.8718

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