GENERAL INFO

Title: 000207702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -803.133127639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9734 -2.7685 0.0216 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5012 -105.9942 -113.1112 5.0552 -2.5591 2.7614

JOB |

Energies

Energy Value Units
SCF Done: -803.133139226 Eh
Zero-point correction 0.291348 Eh
Thermal correction to Energy 0.310835 Eh
Thermal correction to Enthalpy 0.311780 Eh
Thermal correction to Gibbs Free Energy 0.243437 Eh
Sum of electronic and zero-point Energies -802.841791 Eh
Sum of electronic and thermal Energies -802.822304 Eh
Sum of electronic and thermal Enthalpies -802.821360 Eh
Sum of electronic and thermal Free Energies -802.889703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0899 2.6669 0.2781 3.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6730 -105.9784 -112.3648 -6.3448 1.6402 3.7584

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