GENERAL INFO

Title: 000290316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O4
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: -1222.31511177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1246 -0.6397 -0.5231 0.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1284 -128.9460 -161.6531 -10.2578 8.7898 -6.2081

JOB |

Energies

Energy Value Units
SCF Done: -1222.31511885 Eh
Zero-point correction 0.391088 Eh
Thermal correction to Energy 0.416066 Eh
Thermal correction to Enthalpy 0.417010 Eh
Thermal correction to Gibbs Free Energy 0.330989 Eh
Sum of electronic and zero-point Energies -1221.924031 Eh
Sum of electronic and thermal Energies -1221.899053 Eh
Sum of electronic and thermal Enthalpies -1221.898108 Eh
Sum of electronic and thermal Free Energies -1221.984130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 -0.6808 0.4852 0.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1341 -127.8111 -159.8211 -0.6864 6.2855 9.7125

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