GENERAL INFO

Title: 000009330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6131
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: -1056.14021690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4459 -1.3688 0.1698 3.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6124 -140.4259 -136.3853 1.9996 -3.9465 5.6883

JOB |

Energies

Energy Value Units
SCF Done: -1056.14009637 Eh
Zero-point correction 0.405094 Eh
Thermal correction to Energy 0.428854 Eh
Thermal correction to Enthalpy 0.429798 Eh
Thermal correction to Gibbs Free Energy 0.348352 Eh
Sum of electronic and zero-point Energies -1055.735002 Eh
Sum of electronic and thermal Energies -1055.711243 Eh
Sum of electronic and thermal Enthalpies -1055.710298 Eh
Sum of electronic and thermal Free Energies -1055.791745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2285 1.4916 -1.0617 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6344 -134.3685 -142.4033 0.1727 5.3359 3.6111

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