GENERAL INFO

Title: 000036476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1053.76529515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4681 -2.0045 -2.4141 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0635 -130.6396 -143.7589 1.1235 1.7553 -5.1813

JOB |

Energies

Energy Value Units
SCF Done: -1053.76531269 Eh
Zero-point correction 0.363534 Eh
Thermal correction to Energy 0.385006 Eh
Thermal correction to Enthalpy 0.385950 Eh
Thermal correction to Gibbs Free Energy 0.311918 Eh
Sum of electronic and zero-point Energies -1053.401779 Eh
Sum of electronic and thermal Energies -1053.380307 Eh
Sum of electronic and thermal Enthalpies -1053.379362 Eh
Sum of electronic and thermal Free Energies -1053.453395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3611 2.0900 2.3598 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2817 -131.2551 -143.3982 -1.9325 -1.8172 -5.6744

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