GENERAL INFO

Title: 000044182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28955
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: -1056.08174194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6601 0.2191 3.1235 4.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7052 -127.4051 -141.5697 4.2588 1.9096 -0.9220

JOB |

Energies

Energy Value Units
SCF Done: -1056.08168754 Eh
Zero-point correction 0.406513 Eh
Thermal correction to Energy 0.429444 Eh
Thermal correction to Enthalpy 0.430388 Eh
Thermal correction to Gibbs Free Energy 0.351130 Eh
Sum of electronic and zero-point Energies -1055.675175 Eh
Sum of electronic and thermal Energies -1055.652243 Eh
Sum of electronic and thermal Enthalpies -1055.651299 Eh
Sum of electronic and thermal Free Energies -1055.730558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7633 -0.1429 -3.0367 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3272 -127.3433 -141.6691 -4.0138 2.5419 -0.7246

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