GENERAL INFO

Title: 000017036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1056.12453966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0069 -0.7197 0.2523 1.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8551 -141.4477 -136.5820 4.2137 -4.1220 3.5131

JOB |

Energies

Energy Value Units
SCF Done: -1056.12444146 Eh
Zero-point correction 0.404548 Eh
Thermal correction to Energy 0.429501 Eh
Thermal correction to Enthalpy 0.430445 Eh
Thermal correction to Gibbs Free Energy 0.345749 Eh
Sum of electronic and zero-point Energies -1055.719893 Eh
Sum of electronic and thermal Energies -1055.694941 Eh
Sum of electronic and thermal Enthalpies -1055.693997 Eh
Sum of electronic and thermal Free Energies -1055.778692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0611 0.6318 0.2672 1.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9291 -142.0483 -136.1784 2.7401 3.9931 -3.6409

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