GENERAL INFO

Title: 000049212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.707674835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4753 -2.0404 -0.5308 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4064 -126.3152 -127.1219 -5.3833 -1.5441 0.3781

JOB |

Energies

Energy Value Units
SCF Done: -955.707665922 Eh
Zero-point correction 0.335235 Eh
Thermal correction to Energy 0.355714 Eh
Thermal correction to Enthalpy 0.356658 Eh
Thermal correction to Gibbs Free Energy 0.284476 Eh
Sum of electronic and zero-point Energies -955.372431 Eh
Sum of electronic and thermal Energies -955.351952 Eh
Sum of electronic and thermal Enthalpies -955.351008 Eh
Sum of electronic and thermal Free Energies -955.423190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 1.9878 0.6608 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1983 -126.8522 -127.2209 5.0695 1.8795 0.1289

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