GENERAL INFO

Title: 000053351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.485282223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0011 0.0012 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6245 -108.6169 -127.9387 13.0399 -0.2134 -2.3171

JOB |

Energies

Energy Value Units
SCF Done: -880.485290827 Eh
Zero-point correction 0.329690 Eh
Thermal correction to Energy 0.350097 Eh
Thermal correction to Enthalpy 0.351041 Eh
Thermal correction to Gibbs Free Energy 0.278149 Eh
Sum of electronic and zero-point Energies -880.155601 Eh
Sum of electronic and thermal Energies -880.135194 Eh
Sum of electronic and thermal Enthalpies -880.134250 Eh
Sum of electronic and thermal Free Energies -880.207142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0010 -0.0013 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4883 -108.4561 -128.2396 -12.7304 0.1288 0.0934

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