GENERAL INFO

Title: 000041449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1168.15938607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5594 3.4977 3.3493 6.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9236 -159.4316 -152.2448 2.2227 -23.9487 5.4024

JOB |

Energies

Energy Value Units
SCF Done: -1168.15937950 Eh
Zero-point correction 0.395197 Eh
Thermal correction to Energy 0.419829 Eh
Thermal correction to Enthalpy 0.420773 Eh
Thermal correction to Gibbs Free Energy 0.336921 Eh
Sum of electronic and zero-point Energies -1167.764183 Eh
Sum of electronic and thermal Energies -1167.739550 Eh
Sum of electronic and thermal Enthalpies -1167.738606 Eh
Sum of electronic and thermal Free Energies -1167.822459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7808 4.0187 -2.3828 6.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4532 -156.0199 -156.2043 5.5255 -23.7561 -7.7621

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