GENERAL INFO

Title: 000070547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46984
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: -649.579457422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3486 1.2364 2.0011 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8450 -74.3885 -89.2861 -6.7608 -3.3330 1.6381

JOB |

Energies

Energy Value Units
SCF Done: -649.579466935 Eh
Zero-point correction 0.237569 Eh
Thermal correction to Energy 0.251482 Eh
Thermal correction to Enthalpy 0.252426 Eh
Thermal correction to Gibbs Free Energy 0.194957 Eh
Sum of electronic and zero-point Energies -649.341897 Eh
Sum of electronic and thermal Energies -649.327985 Eh
Sum of electronic and thermal Enthalpies -649.327041 Eh
Sum of electronic and thermal Free Energies -649.384510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3101 -1.0206 -2.2141 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3083 -74.9289 -89.2038 7.0964 3.2284 2.4193

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