GENERAL INFO

Title: 000172669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -858.924315542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1598 -1.9643 1.7529 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3614 -100.2879 -100.8400 2.0618 5.3271 2.5647

JOB |

Energies

Energy Value Units
SCF Done: -858.924286300 Eh
Zero-point correction 0.257569 Eh
Thermal correction to Energy 0.275342 Eh
Thermal correction to Enthalpy 0.276286 Eh
Thermal correction to Gibbs Free Energy 0.209657 Eh
Sum of electronic and zero-point Energies -858.666717 Eh
Sum of electronic and thermal Energies -858.648945 Eh
Sum of electronic and thermal Enthalpies -858.648001 Eh
Sum of electronic and thermal Free Energies -858.714630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4988 1.3437 -2.2143 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8195 -100.4545 -102.1434 -3.1427 -4.6253 0.9998

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