GENERAL INFO

Title: 000034521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21190
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: -706.508697471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9830 4.5059 0.5762 5.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5333 -89.4166 -89.5716 -1.6535 -2.6900 4.3268

JOB |

Energies

Energy Value Units
SCF Done: -706.508689946 Eh
Zero-point correction 0.223002 Eh
Thermal correction to Energy 0.237081 Eh
Thermal correction to Enthalpy 0.238025 Eh
Thermal correction to Gibbs Free Energy 0.180224 Eh
Sum of electronic and zero-point Energies -706.285688 Eh
Sum of electronic and thermal Energies -706.271609 Eh
Sum of electronic and thermal Enthalpies -706.270665 Eh
Sum of electronic and thermal Free Energies -706.328466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9972 -4.5145 -0.4119 5.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0253 -89.5815 -89.7510 1.3725 2.4962 4.3659

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