GENERAL INFO

Title: 000030629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -592.134109951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8151 1.4842 1.4196 5.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6514 -66.0360 -78.3484 -7.7972 -3.6179 -3.0416

JOB |

Energies

Energy Value Units
SCF Done: -592.134122690 Eh
Zero-point correction 0.190656 Eh
Thermal correction to Energy 0.201998 Eh
Thermal correction to Enthalpy 0.202942 Eh
Thermal correction to Gibbs Free Energy 0.154122 Eh
Sum of electronic and zero-point Energies -591.943466 Eh
Sum of electronic and thermal Energies -591.932124 Eh
Sum of electronic and thermal Enthalpies -591.931180 Eh
Sum of electronic and thermal Free Energies -591.980001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7463 1.5266 1.5951 5.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4445 -66.4067 -78.8032 -8.5105 -4.1453 -2.0606

Report data Creative Commons License
This HTML file Creative Commons License