GENERAL INFO

Title: 000110642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -728.045333331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3172 -3.1985 1.1305 3.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5679 -97.1599 -104.1390 1.6066 2.8989 1.3152

JOB |

Energies

Energy Value Units
SCF Done: -728.045320548 Eh
Zero-point correction 0.295656 Eh
Thermal correction to Energy 0.310592 Eh
Thermal correction to Enthalpy 0.311536 Eh
Thermal correction to Gibbs Free Energy 0.251957 Eh
Sum of electronic and zero-point Energies -727.749665 Eh
Sum of electronic and thermal Energies -727.734729 Eh
Sum of electronic and thermal Enthalpies -727.733784 Eh
Sum of electronic and thermal Free Energies -727.793364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3755 3.2162 1.0044 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9864 -97.3190 -103.9538 0.9167 -3.2693 -1.5005

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