GENERAL INFO

Title: 000150436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1092.38970507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2446 4.4113 0.6764 14.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1439 -117.0338 -131.2760 -26.4213 -0.8635 5.7417

JOB |

Energies

Energy Value Units
SCF Done: -1092.38978468 Eh
Zero-point correction 0.396766 Eh
Thermal correction to Energy 0.420347 Eh
Thermal correction to Enthalpy 0.421291 Eh
Thermal correction to Gibbs Free Energy 0.344972 Eh
Sum of electronic and zero-point Energies -1091.993019 Eh
Sum of electronic and thermal Energies -1091.969438 Eh
Sum of electronic and thermal Enthalpies -1091.968494 Eh
Sum of electronic and thermal Free Energies -1092.044812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5566 -4.9978 0.0290 14.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9632 -117.3375 -132.0791 -25.8767 -0.0825 -3.5112

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