GENERAL INFO

Title: 000037391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -609.127837045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -1.3311 0.0116 1.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6391 -78.0773 -85.3447 -19.9159 0.0365 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -609.127858535 Eh
Zero-point correction 0.186366 Eh
Thermal correction to Energy 0.197250 Eh
Thermal correction to Enthalpy 0.198194 Eh
Thermal correction to Gibbs Free Energy 0.149108 Eh
Sum of electronic and zero-point Energies -608.941493 Eh
Sum of electronic and thermal Energies -608.930608 Eh
Sum of electronic and thermal Enthalpies -608.929664 Eh
Sum of electronic and thermal Free Energies -608.978751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1217 -1.3344 0.0118 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6640 -79.0266 -85.3452 -19.5086 0.0410 0.0044

Report data Creative Commons License
This HTML file Creative Commons License