GENERAL INFO

Title: 000214358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO3
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: -1054.95895024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8664 -0.1516 0.0315 5.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7666 -142.1098 -129.3938 7.1973 2.1575 2.5878

JOB |

Energies

Energy Value Units
SCF Done: -1054.95887662 Eh
Zero-point correction 0.385793 Eh
Thermal correction to Energy 0.406612 Eh
Thermal correction to Enthalpy 0.407556 Eh
Thermal correction to Gibbs Free Energy 0.335427 Eh
Sum of electronic and zero-point Energies -1054.573084 Eh
Sum of electronic and thermal Energies -1054.552265 Eh
Sum of electronic and thermal Enthalpies -1054.551321 Eh
Sum of electronic and thermal Free Energies -1054.623449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7935 0.8170 0.4692 5.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5847 -138.9390 -134.5738 -4.4978 0.9422 -7.3896

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