GENERAL INFO

Title: 000143462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -783.839901294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5073 -7.1767 -0.9177 8.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7568 -109.7748 -100.7811 -11.4182 -1.1042 -0.1948

JOB |

Energies

Energy Value Units
SCF Done: -783.839898866 Eh
Zero-point correction 0.256647 Eh
Thermal correction to Energy 0.272584 Eh
Thermal correction to Enthalpy 0.273528 Eh
Thermal correction to Gibbs Free Energy 0.211773 Eh
Sum of electronic and zero-point Energies -783.583252 Eh
Sum of electronic and thermal Energies -783.567315 Eh
Sum of electronic and thermal Enthalpies -783.566371 Eh
Sum of electronic and thermal Free Energies -783.628126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6910 7.0535 -1.1282 8.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7578 -108.8992 -100.8143 -12.8016 1.6672 0.4434

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