GENERAL INFO

Title: 000115618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -744.537596535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7537 1.0091 -2.1242 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7056 -83.1956 -96.0297 -1.0099 13.4432 -0.4599

JOB |

Energies

Energy Value Units
SCF Done: -744.537597761 Eh
Zero-point correction 0.227865 Eh
Thermal correction to Energy 0.242553 Eh
Thermal correction to Enthalpy 0.243498 Eh
Thermal correction to Gibbs Free Energy 0.184724 Eh
Sum of electronic and zero-point Energies -744.309732 Eh
Sum of electronic and thermal Energies -744.295044 Eh
Sum of electronic and thermal Enthalpies -744.294100 Eh
Sum of electronic and thermal Free Energies -744.352873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7367 0.9128 -2.2043 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0525 -83.2216 -96.2453 -0.1048 13.0621 -1.0340

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