GENERAL INFO

Title: 000215136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO4
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: -1169.33828176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9418 2.7844 3.1946 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1357 -153.4215 -151.5348 -0.4020 -3.7355 -6.3355

JOB |

Energies

Energy Value Units
SCF Done: -1169.33819825 Eh
Zero-point correction 0.417559 Eh
Thermal correction to Energy 0.442396 Eh
Thermal correction to Enthalpy 0.443340 Eh
Thermal correction to Gibbs Free Energy 0.362588 Eh
Sum of electronic and zero-point Energies -1168.920640 Eh
Sum of electronic and thermal Energies -1168.895802 Eh
Sum of electronic and thermal Enthalpies -1168.894858 Eh
Sum of electronic and thermal Free Energies -1168.975610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0776 3.8618 -1.6644 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0464 -158.6404 -147.0373 0.7497 -2.5803 3.4353

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