GENERAL INFO

Title: 000056541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36416
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: -1056.11136856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1723 -0.1404 -0.3262 3.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9583 -131.9344 -143.7033 3.0016 -2.6452 -4.3034

JOB |

Energies

Energy Value Units
SCF Done: -1056.11138014 Eh
Zero-point correction 0.406322 Eh
Thermal correction to Energy 0.429738 Eh
Thermal correction to Enthalpy 0.430682 Eh
Thermal correction to Gibbs Free Energy 0.350656 Eh
Sum of electronic and zero-point Energies -1055.705058 Eh
Sum of electronic and thermal Energies -1055.681642 Eh
Sum of electronic and thermal Enthalpies -1055.680698 Eh
Sum of electronic and thermal Free Energies -1055.760724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1488 -0.3506 -0.3942 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0490 -131.6108 -143.7076 3.1269 -1.8727 -4.4624

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