GENERAL INFO

Title: 000049256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -952.338899322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6425 -0.4354 -0.1823 1.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7897 -116.2393 -127.9218 10.7637 4.0604 4.2477

JOB |

Energies

Energy Value Units
SCF Done: -952.338898433 Eh
Zero-point correction 0.283465 Eh
Thermal correction to Energy 0.302249 Eh
Thermal correction to Enthalpy 0.303193 Eh
Thermal correction to Gibbs Free Energy 0.234408 Eh
Sum of electronic and zero-point Energies -952.055434 Eh
Sum of electronic and thermal Energies -952.036649 Eh
Sum of electronic and thermal Enthalpies -952.035705 Eh
Sum of electronic and thermal Free Energies -952.104490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6436 0.4587 0.0984 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1754 -115.3058 -128.9138 -11.1479 -2.3213 2.3793

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