GENERAL INFO

Title: 000042963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 5
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: -1028.66401244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4603 -2.6262 0.6643 5.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0570 -130.5185 -110.5911 4.2120 -2.0333 4.8678

JOB |

Energies

Energy Value Units
SCF Done: -1028.66398323 Eh
Zero-point correction 0.306334 Eh
Thermal correction to Energy 0.327952 Eh
Thermal correction to Enthalpy 0.328896 Eh
Thermal correction to Gibbs Free Energy 0.253787 Eh
Sum of electronic and zero-point Energies -1028.357649 Eh
Sum of electronic and thermal Energies -1028.336032 Eh
Sum of electronic and thermal Enthalpies -1028.335088 Eh
Sum of electronic and thermal Free Energies -1028.410196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8580 0.5637 1.8198 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3230 -111.4000 -127.7870 -2.6069 -7.0292 -6.0420

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