GENERAL INFO

Title: 000001868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -649.531875781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0120 -0.0842 -0.8986 3.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0335 -70.2557 -94.5932 8.6219 3.7374 -0.4486

JOB |

Energies

Energy Value Units
SCF Done: -649.531888083 Eh
Zero-point correction 0.238706 Eh
Thermal correction to Energy 0.251551 Eh
Thermal correction to Enthalpy 0.252495 Eh
Thermal correction to Gibbs Free Energy 0.199945 Eh
Sum of electronic and zero-point Energies -649.293182 Eh
Sum of electronic and thermal Energies -649.280337 Eh
Sum of electronic and thermal Enthalpies -649.279393 Eh
Sum of electronic and thermal Free Energies -649.331943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0194 -0.0252 0.8789 3.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5537 -70.9015 -94.6667 -9.1914 -3.5363 -0.5919

Report data Creative Commons License
This HTML file Creative Commons License