GENERAL INFO

Title: 000186775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112295
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: -1168.15966076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9302 -6.6733 -0.2037 7.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3622 -165.5183 -152.4551 -15.0122 -1.1443 4.4374

JOB |

Energies

Energy Value Units
SCF Done: -1168.15961240 Eh
Zero-point correction 0.394018 Eh
Thermal correction to Energy 0.419735 Eh
Thermal correction to Enthalpy 0.420679 Eh
Thermal correction to Gibbs Free Energy 0.333025 Eh
Sum of electronic and zero-point Energies -1167.765594 Eh
Sum of electronic and thermal Energies -1167.739878 Eh
Sum of electronic and thermal Enthalpies -1167.738934 Eh
Sum of electronic and thermal Free Energies -1167.826587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2860 -6.4224 -0.6333 7.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0339 -168.6857 -151.9625 -12.0979 -1.7620 2.8031

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