GENERAL INFO

Title: 000067232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41415
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: -649.532621793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6819 -2.1190 -0.7923 3.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6765 -94.3890 -91.4341 -0.4074 0.0178 -7.8738

JOB |

Energies

Energy Value Units
SCF Done: -649.532638069 Eh
Zero-point correction 0.234246 Eh
Thermal correction to Energy 0.248376 Eh
Thermal correction to Enthalpy 0.249320 Eh
Thermal correction to Gibbs Free Energy 0.193168 Eh
Sum of electronic and zero-point Energies -649.298393 Eh
Sum of electronic and thermal Energies -649.284262 Eh
Sum of electronic and thermal Enthalpies -649.283318 Eh
Sum of electronic and thermal Free Energies -649.339470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5624 2.2732 -0.7585 3.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2315 -95.0020 -90.9723 -1.5479 0.5754 7.7703

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