GENERAL INFO

Title: 000097118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -668.435999827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1733 0.8540 2.2445 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5267 -81.8840 -83.0326 -4.8148 -2.1210 -1.2711

JOB |

Energies

Energy Value Units
SCF Done: -668.435994362 Eh
Zero-point correction 0.215932 Eh
Thermal correction to Energy 0.230208 Eh
Thermal correction to Enthalpy 0.231152 Eh
Thermal correction to Gibbs Free Energy 0.173003 Eh
Sum of electronic and zero-point Energies -668.220062 Eh
Sum of electronic and thermal Energies -668.205787 Eh
Sum of electronic and thermal Enthalpies -668.204842 Eh
Sum of electronic and thermal Free Energies -668.262991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 0.9780 2.1975 2.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7081 -82.0353 -83.0320 -5.0941 -2.2956 -1.3422

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