GENERAL INFO

Title: 000121796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -706.503103132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1006 -0.1642 -1.5537 1.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3100 -82.0918 -93.4664 -0.8989 3.5941 -5.0775

JOB |

Energies

Energy Value Units
SCF Done: -706.503145454 Eh
Zero-point correction 0.219768 Eh
Thermal correction to Energy 0.235252 Eh
Thermal correction to Enthalpy 0.236196 Eh
Thermal correction to Gibbs Free Energy 0.175849 Eh
Sum of electronic and zero-point Energies -706.283377 Eh
Sum of electronic and thermal Energies -706.267893 Eh
Sum of electronic and thermal Enthalpies -706.266949 Eh
Sum of electronic and thermal Free Energies -706.327296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1110 -0.1110 -1.5513 1.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2210 -80.1080 -94.7979 -2.7876 -2.7101 2.2545

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