GENERAL INFO

Title: 000089150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58266
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: -667.268815412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6279 0.7891 -0.0499 1.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1704 -93.9316 -83.1252 5.4122 -4.9797 -2.8996

JOB |

Energies

Energy Value Units
SCF Done: -667.268803943 Eh
Zero-point correction 0.192699 Eh
Thermal correction to Energy 0.206225 Eh
Thermal correction to Enthalpy 0.207169 Eh
Thermal correction to Gibbs Free Energy 0.151219 Eh
Sum of electronic and zero-point Energies -667.076105 Eh
Sum of electronic and thermal Energies -667.062579 Eh
Sum of electronic and thermal Enthalpies -667.061634 Eh
Sum of electronic and thermal Free Energies -667.117585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6725 -0.6901 -0.0540 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3042 -95.0203 -83.2919 1.8931 1.6935 -0.4856

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