GENERAL INFO

Title: 000065645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 4
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: -1167.01552146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1795 -1.4657 -2.0737 4.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3050 -142.6347 -154.6643 -7.8634 8.0862 1.6059

JOB |

Energies

Energy Value Units
SCF Done: -1167.01548205 Eh
Zero-point correction 0.369381 Eh
Thermal correction to Energy 0.395285 Eh
Thermal correction to Enthalpy 0.396229 Eh
Thermal correction to Gibbs Free Energy 0.309506 Eh
Sum of electronic and zero-point Energies -1166.646101 Eh
Sum of electronic and thermal Energies -1166.620197 Eh
Sum of electronic and thermal Enthalpies -1166.619253 Eh
Sum of electronic and thermal Free Energies -1166.705976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1771 -1.5749 1.9961 4.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0714 -141.9476 -154.3234 6.9475 9.1114 -0.3679

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