GENERAL INFO

Title: 000070160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -705.328796119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5021 0.0116 0.8505 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8632 -97.6819 -91.0250 -0.2493 -11.0488 0.0673

JOB |

Energies

Energy Value Units
SCF Done: -705.328796366 Eh
Zero-point correction 0.200938 Eh
Thermal correction to Energy 0.214549 Eh
Thermal correction to Enthalpy 0.215493 Eh
Thermal correction to Gibbs Free Energy 0.159222 Eh
Sum of electronic and zero-point Energies -705.127859 Eh
Sum of electronic and thermal Energies -705.114248 Eh
Sum of electronic and thermal Enthalpies -705.113303 Eh
Sum of electronic and thermal Free Energies -705.169575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5027 0.0069 -0.8494 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2277 -97.6829 -91.0077 0.0997 -10.8936 0.0031

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