GENERAL INFO

Title: 000039030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 2
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: -749.119505301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.7926 1.9166 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9826 -94.6876 -103.5220 4.9169 -6.8839 1.5069

JOB |

Energies

Energy Value Units
SCF Done: -749.119493000 Eh
Zero-point correction 0.304325 Eh
Thermal correction to Energy 0.320699 Eh
Thermal correction to Enthalpy 0.321644 Eh
Thermal correction to Gibbs Free Energy 0.259493 Eh
Sum of electronic and zero-point Energies -748.815168 Eh
Sum of electronic and thermal Energies -748.798794 Eh
Sum of electronic and thermal Enthalpies -748.797849 Eh
Sum of electronic and thermal Free Energies -748.860000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0842 0.7948 1.9138 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4588 -94.4960 -104.2603 4.8624 6.1984 -1.5901

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