GENERAL INFO

Title: 000059492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 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: -980.018172408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0444 -1.6980 0.6982 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3835 -126.3185 -133.2455 1.8820 0.4138 2.3324

JOB |

Energies

Energy Value Units
SCF Done: -980.018081631 Eh
Zero-point correction 0.395965 Eh
Thermal correction to Energy 0.416881 Eh
Thermal correction to Enthalpy 0.417825 Eh
Thermal correction to Gibbs Free Energy 0.345243 Eh
Sum of electronic and zero-point Energies -979.622116 Eh
Sum of electronic and thermal Energies -979.601201 Eh
Sum of electronic and thermal Enthalpies -979.600257 Eh
Sum of electronic and thermal Free Energies -979.672839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3083 -0.9930 -0.8383 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5839 -126.8423 -133.3055 -1.8616 0.7030 -2.0444

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