GENERAL INFO

Title: 000062495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.95850599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3964 1.2325 0.3537 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1567 -139.0642 -134.3061 -2.0729 -3.5810 -6.1917

JOB |

Energies

Energy Value Units
SCF Done: -1054.95850330 Eh
Zero-point correction 0.385987 Eh
Thermal correction to Energy 0.408126 Eh
Thermal correction to Enthalpy 0.409070 Eh
Thermal correction to Gibbs Free Energy 0.331929 Eh
Sum of electronic and zero-point Energies -1054.572516 Eh
Sum of electronic and thermal Energies -1054.550377 Eh
Sum of electronic and thermal Enthalpies -1054.549433 Eh
Sum of electronic and thermal Free Energies -1054.626575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2791 1.1719 -1.0279 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5066 -132.7208 -140.3178 0.3489 -5.0476 4.8785

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