GENERAL INFO

Title: 000077720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -781.653323490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 2.2375 -1.0232 2.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0103 -90.3400 -95.9753 19.8569 8.7372 -4.1700

JOB |

Energies

Energy Value Units
SCF Done: -781.653304873 Eh
Zero-point correction 0.224434 Eh
Thermal correction to Energy 0.241203 Eh
Thermal correction to Enthalpy 0.242147 Eh
Thermal correction to Gibbs Free Energy 0.177983 Eh
Sum of electronic and zero-point Energies -781.428871 Eh
Sum of electronic and thermal Energies -781.412102 Eh
Sum of electronic and thermal Enthalpies -781.411158 Eh
Sum of electronic and thermal Free Energies -781.475321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 2.2079 1.1132 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6932 -90.6514 -96.4645 -19.9788 7.6144 4.5825

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