GENERAL INFO

Title: 000290349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182674
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: -673.931608757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2342 0.7261 1.0391 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7689 -94.6818 -91.7836 0.1478 -5.8885 -3.7986

JOB |

Energies

Energy Value Units
SCF Done: -673.931633867 Eh
Zero-point correction 0.300148 Eh
Thermal correction to Energy 0.314805 Eh
Thermal correction to Enthalpy 0.315749 Eh
Thermal correction to Gibbs Free Energy 0.258426 Eh
Sum of electronic and zero-point Energies -673.631486 Eh
Sum of electronic and thermal Energies -673.616829 Eh
Sum of electronic and thermal Enthalpies -673.615885 Eh
Sum of electronic and thermal Free Energies -673.673208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3739 -0.7280 0.9949 1.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2084 -94.9538 -91.1528 -0.6017 6.2678 2.8240

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