GENERAL INFO

Title: 000154660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -805.516323839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 6.3122 -0.5252 6.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3213 -127.1866 -106.1403 -8.7962 7.8044 1.7509

JOB |

Energies

Energy Value Units
SCF Done: -805.516346201 Eh
Zero-point correction 0.340161 Eh
Thermal correction to Energy 0.359175 Eh
Thermal correction to Enthalpy 0.360119 Eh
Thermal correction to Gibbs Free Energy 0.290475 Eh
Sum of electronic and zero-point Energies -805.176185 Eh
Sum of electronic and thermal Energies -805.157171 Eh
Sum of electronic and thermal Enthalpies -805.156227 Eh
Sum of electronic and thermal Free Energies -805.225871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4528 5.8466 -0.2636 6.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4702 -119.8615 -105.4112 10.7800 5.7674 3.0158

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