GENERAL INFO

Title: 000231898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139610
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: -749.133357805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1545 -4.6737 -0.9657 5.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6248 -108.5380 -103.0168 -14.9035 -3.3196 1.2968

JOB |

Energies

Energy Value Units
SCF Done: -749.133336763 Eh
Zero-point correction 0.302222 Eh
Thermal correction to Energy 0.319614 Eh
Thermal correction to Enthalpy 0.320558 Eh
Thermal correction to Gibbs Free Energy 0.255122 Eh
Sum of electronic and zero-point Energies -748.831114 Eh
Sum of electronic and thermal Energies -748.813723 Eh
Sum of electronic and thermal Enthalpies -748.812779 Eh
Sum of electronic and thermal Free Energies -748.878214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2645 4.5655 1.1068 5.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1818 -109.0910 -103.0609 15.3136 3.6073 0.9160

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