GENERAL INFO

Title: 000047219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30486
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: -803.137506123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1208 -1.7037 -1.0299 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3721 -103.3313 -106.0872 -9.6078 -4.8132 3.2098

JOB |

Energies

Energy Value Units
SCF Done: -803.137491852 Eh
Zero-point correction 0.292616 Eh
Thermal correction to Energy 0.312038 Eh
Thermal correction to Enthalpy 0.312982 Eh
Thermal correction to Gibbs Free Energy 0.240999 Eh
Sum of electronic and zero-point Energies -802.844876 Eh
Sum of electronic and thermal Energies -802.825454 Eh
Sum of electronic and thermal Enthalpies -802.824510 Eh
Sum of electronic and thermal Free Energies -802.896493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1148 -1.9228 -0.5270 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1127 -101.7426 -107.4934 -10.1282 -2.4353 2.1800

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