GENERAL INFO

Title: 000170339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 4
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: -1109.26483170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0540 2.5683 1.5228 5.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1918 -133.9131 -142.2327 -13.8375 -1.8537 -1.7055

JOB |

Energies

Energy Value Units
SCF Done: -1109.26487488 Eh
Zero-point correction 0.392002 Eh
Thermal correction to Energy 0.416029 Eh
Thermal correction to Enthalpy 0.416973 Eh
Thermal correction to Gibbs Free Energy 0.335628 Eh
Sum of electronic and zero-point Energies -1108.872873 Eh
Sum of electronic and thermal Energies -1108.848846 Eh
Sum of electronic and thermal Enthalpies -1108.847902 Eh
Sum of electronic and thermal Free Energies -1108.929247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3813 -1.5247 1.9551 5.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6885 -127.2272 -141.6920 -12.2190 0.4387 5.4440

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