GENERAL INFO

Title: 000280461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO3
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: -630.342677676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0899 -2.3193 0.0278 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9598 -76.9361 -73.2240 9.3250 0.1132 -5.8246

JOB |

Energies

Energy Value Units
SCF Done: -630.342652668 Eh
Zero-point correction 0.209632 Eh
Thermal correction to Energy 0.222284 Eh
Thermal correction to Enthalpy 0.223228 Eh
Thermal correction to Gibbs Free Energy 0.170552 Eh
Sum of electronic and zero-point Energies -630.133021 Eh
Sum of electronic and thermal Energies -630.120369 Eh
Sum of electronic and thermal Enthalpies -630.119424 Eh
Sum of electronic and thermal Free Energies -630.172100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8736 2.5486 0.4167 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8488 -77.7707 -74.1873 -10.2281 -2.3324 -7.1549

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