GENERAL INFO

Title: 000086553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.144126308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7126 -1.9989 -2.4426 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9833 -81.4022 -77.8534 -0.5382 -2.7053 4.1979

JOB |

Energies

Energy Value Units
SCF Done: -667.144079924 Eh
Zero-point correction 0.192317 Eh
Thermal correction to Energy 0.205699 Eh
Thermal correction to Enthalpy 0.206644 Eh
Thermal correction to Gibbs Free Energy 0.150762 Eh
Sum of electronic and zero-point Energies -666.951763 Eh
Sum of electronic and thermal Energies -666.938381 Eh
Sum of electronic and thermal Enthalpies -666.937436 Eh
Sum of electronic and thermal Free Energies -666.993318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7521 -3.0582 -0.0249 8.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8675 -74.9041 -84.1098 -3.1411 0.7822 -0.5759

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