GENERAL INFO

Title: 000109249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -744.588473442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0045 1.5326 0.2802 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0754 -105.5214 -95.7126 -0.2664 4.0854 -7.6689

JOB |

Energies

Energy Value Units
SCF Done: -744.588493293 Eh
Zero-point correction 0.229532 Eh
Thermal correction to Energy 0.243568 Eh
Thermal correction to Enthalpy 0.244512 Eh
Thermal correction to Gibbs Free Energy 0.186961 Eh
Sum of electronic and zero-point Energies -744.358961 Eh
Sum of electronic and thermal Energies -744.344925 Eh
Sum of electronic and thermal Enthalpies -744.343981 Eh
Sum of electronic and thermal Free Energies -744.401533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0335 1.4813 -0.0118 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6295 -108.1263 -93.0768 -1.2206 3.6980 4.8297

Report data Creative Commons License
This HTML file Creative Commons License