GENERAL INFO

Title: 000066722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 3
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: -782.636572049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6875 -4.0961 -0.4620 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7519 -86.9727 -106.0282 2.2293 9.7048 0.5085

JOB |

Energies

Energy Value Units
SCF Done: -782.636597458 Eh
Zero-point correction 0.235213 Eh
Thermal correction to Energy 0.250377 Eh
Thermal correction to Enthalpy 0.251321 Eh
Thermal correction to Gibbs Free Energy 0.191914 Eh
Sum of electronic and zero-point Energies -782.401384 Eh
Sum of electronic and thermal Energies -782.386221 Eh
Sum of electronic and thermal Enthalpies -782.385277 Eh
Sum of electronic and thermal Free Energies -782.444684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6769 4.0446 -0.8420 5.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6958 -87.5768 -105.0659 0.4296 -9.5402 -2.9215

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