GENERAL INFO

Title: 000258377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.458705763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9199 0.2343 1.4633 1.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9347 -86.6054 -85.6507 -0.6957 -1.8570 3.7498

JOB |

Energies

Energy Value Units
SCF Done: -668.458696223 Eh
Zero-point correction 0.215574 Eh
Thermal correction to Energy 0.230050 Eh
Thermal correction to Enthalpy 0.230994 Eh
Thermal correction to Gibbs Free Energy 0.171175 Eh
Sum of electronic and zero-point Energies -668.243122 Eh
Sum of electronic and thermal Energies -668.228647 Eh
Sum of electronic and thermal Enthalpies -668.227702 Eh
Sum of electronic and thermal Free Energies -668.287521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9413 -0.4628 -1.3939 1.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6257 -85.3113 -86.5247 1.1537 1.6935 3.8293

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