GENERAL INFO

Title: 000208299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -726.832665701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0488 -4.2346 -0.2539 5.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3457 -88.3979 -103.6699 4.1013 -0.4789 0.3650

JOB |

Energies

Energy Value Units
SCF Done: -726.832653120 Eh
Zero-point correction 0.269807 Eh
Thermal correction to Energy 0.284765 Eh
Thermal correction to Enthalpy 0.285709 Eh
Thermal correction to Gibbs Free Energy 0.228205 Eh
Sum of electronic and zero-point Energies -726.562846 Eh
Sum of electronic and thermal Energies -726.547888 Eh
Sum of electronic and thermal Enthalpies -726.546944 Eh
Sum of electronic and thermal Free Energies -726.604448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8679 4.4077 0.0039 5.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2955 -89.1266 -103.7188 4.9018 -0.0257 0.0098

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