GENERAL INFO

Title: 000148331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -912.882467431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9024 -0.7302 -0.8222 4.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7923 -120.7543 -114.5935 -27.1778 -19.6290 -7.4327

JOB |

Energies

Energy Value Units
SCF Done: -912.882490298 Eh
Zero-point correction 0.253392 Eh
Thermal correction to Energy 0.270964 Eh
Thermal correction to Enthalpy 0.271908 Eh
Thermal correction to Gibbs Free Energy 0.204655 Eh
Sum of electronic and zero-point Energies -912.629098 Eh
Sum of electronic and thermal Energies -912.611526 Eh
Sum of electronic and thermal Enthalpies -912.610582 Eh
Sum of electronic and thermal Free Energies -912.677835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9525 -0.8976 0.0985 4.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7768 -123.0102 -109.0138 32.8639 -3.8762 -1.1043

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