GENERAL INFO

Title: 000049081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1055.21016595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1896 2.1358 -1.6758 2.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8981 -124.2263 -146.3623 10.0157 4.4660 -0.6271

JOB |

Energies

Energy Value Units
SCF Done: -1055.21013897 Eh
Zero-point correction 0.401147 Eh
Thermal correction to Energy 0.424840 Eh
Thermal correction to Enthalpy 0.425784 Eh
Thermal correction to Gibbs Free Energy 0.341760 Eh
Sum of electronic and zero-point Energies -1054.808992 Eh
Sum of electronic and thermal Energies -1054.785299 Eh
Sum of electronic and thermal Enthalpies -1054.784355 Eh
Sum of electronic and thermal Free Energies -1054.868379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3897 2.0277 -1.6568 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0228 -122.3073 -146.3720 10.1611 4.2558 -0.1937

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