GENERAL INFO

Title: 000059175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.679746926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3786 3.0790 1.3255 3.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7419 -88.3272 -88.0638 -14.5492 10.5616 2.4662

JOB |

Energies

Energy Value Units
SCF Done: -707.679744898 Eh
Zero-point correction 0.243712 Eh
Thermal correction to Energy 0.258593 Eh
Thermal correction to Enthalpy 0.259537 Eh
Thermal correction to Gibbs Free Energy 0.199190 Eh
Sum of electronic and zero-point Energies -707.436033 Eh
Sum of electronic and thermal Energies -707.421152 Eh
Sum of electronic and thermal Enthalpies -707.420208 Eh
Sum of electronic and thermal Free Energies -707.480555 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3832 -3.0876 1.3004 3.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5108 -88.3451 -88.1816 -15.3976 -10.3448 -2.4722

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