GENERAL INFO

Title: 000254272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3
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: -554.235112962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3003 -0.5686 0.5277 0.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4572 -62.2968 -70.0434 2.5781 0.3254 -0.3348

JOB |

Energies

Energy Value Units
SCF Done: -554.235107308 Eh
Zero-point correction 0.194671 Eh
Thermal correction to Energy 0.208298 Eh
Thermal correction to Enthalpy 0.209242 Eh
Thermal correction to Gibbs Free Energy 0.153105 Eh
Sum of electronic and zero-point Energies -554.040436 Eh
Sum of electronic and thermal Energies -554.026809 Eh
Sum of electronic and thermal Enthalpies -554.025865 Eh
Sum of electronic and thermal Free Energies -554.082002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 0.5504 -0.5414 0.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4761 -62.3695 -69.9531 -2.6276 -0.5600 -0.5486

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