GENERAL INFO

Title: 000030857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -977.846495385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 0.4170 4.9354 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6845 -121.5603 -131.0467 6.8009 -4.1712 1.1448

JOB |

Energies

Energy Value Units
SCF Done: -977.846473199 Eh
Zero-point correction 0.366171 Eh
Thermal correction to Energy 0.388336 Eh
Thermal correction to Enthalpy 0.389280 Eh
Thermal correction to Gibbs Free Energy 0.314018 Eh
Sum of electronic and zero-point Energies -977.480302 Eh
Sum of electronic and thermal Energies -977.458137 Eh
Sum of electronic and thermal Enthalpies -977.457193 Eh
Sum of electronic and thermal Free Energies -977.532456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7349 2.7795 4.0865 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8463 -126.9029 -127.3948 6.7707 -0.0458 -4.7356

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