GENERAL INFO

Title: 000299608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.977069531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7315 1.5136 1.3910 4.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8936 -89.4292 -94.5196 6.4074 3.3236 -3.0492

JOB |

Energies

Energy Value Units
SCF Done: -673.976964957 Eh
Zero-point correction 0.300092 Eh
Thermal correction to Energy 0.315255 Eh
Thermal correction to Enthalpy 0.316199 Eh
Thermal correction to Gibbs Free Energy 0.255766 Eh
Sum of electronic and zero-point Energies -673.676873 Eh
Sum of electronic and thermal Energies -673.661710 Eh
Sum of electronic and thermal Enthalpies -673.660766 Eh
Sum of electronic and thermal Free Energies -673.721199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7808 1.6112 -1.1218 4.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2003 -90.0336 -93.5113 -6.2361 1.4590 3.2320

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