GENERAL INFO

Title: 000060218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -748.861493060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3842 1.0781 0.7754 1.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9533 -95.1506 -106.5964 -9.4689 1.0664 -3.4638

JOB |

Energies

Energy Value Units
SCF Done: -748.861527683 Eh
Zero-point correction 0.289308 Eh
Thermal correction to Energy 0.304756 Eh
Thermal correction to Enthalpy 0.305700 Eh
Thermal correction to Gibbs Free Energy 0.246033 Eh
Sum of electronic and zero-point Energies -748.572220 Eh
Sum of electronic and thermal Energies -748.556772 Eh
Sum of electronic and thermal Enthalpies -748.555828 Eh
Sum of electronic and thermal Free Energies -748.615495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3735 -0.9795 -0.9007 1.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9442 -95.4255 -107.3027 9.8198 0.4153 -1.3767

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