GENERAL INFO

Title: 000257012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3
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: -1129.89762765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1524 -1.6307 -1.5953 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4805 -156.9029 -151.1473 2.1434 -4.8800 -7.2692

JOB |

Energies

Energy Value Units
SCF Done: -1129.89761252 Eh
Zero-point correction 0.374378 Eh
Thermal correction to Energy 0.398310 Eh
Thermal correction to Enthalpy 0.399255 Eh
Thermal correction to Gibbs Free Energy 0.317898 Eh
Sum of electronic and zero-point Energies -1129.523235 Eh
Sum of electronic and thermal Energies -1129.499302 Eh
Sum of electronic and thermal Enthalpies -1129.498358 Eh
Sum of electronic and thermal Free Energies -1129.579714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2437 1.6426 1.4514 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2872 -157.9394 -149.8917 -0.0976 6.0759 -6.7724

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