GENERAL INFO

Title: 000228211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.128646639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5689 -1.5543 1.9649 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3815 -85.8559 -106.8397 -6.5757 5.7484 -6.2276

JOB |

Energies

Energy Value Units
SCF Done: -749.128541260 Eh
Zero-point correction 0.304102 Eh
Thermal correction to Energy 0.320633 Eh
Thermal correction to Enthalpy 0.321578 Eh
Thermal correction to Gibbs Free Energy 0.258730 Eh
Sum of electronic and zero-point Energies -748.824440 Eh
Sum of electronic and thermal Energies -748.807908 Eh
Sum of electronic and thermal Enthalpies -748.806964 Eh
Sum of electronic and thermal Free Energies -748.869811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7111 -1.4836 -1.9727 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1308 -87.3935 -106.8194 6.9743 6.1599 5.6855

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