GENERAL INFO

Title: 000074839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41839
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: -706.529025768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 -1.4801 -4.3510 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4434 -90.6683 -89.0408 2.8104 7.9482 -0.2740

JOB |

Energies

Energy Value Units
SCF Done: -706.528992859 Eh
Zero-point correction 0.221627 Eh
Thermal correction to Energy 0.236555 Eh
Thermal correction to Enthalpy 0.237499 Eh
Thermal correction to Gibbs Free Energy 0.176760 Eh
Sum of electronic and zero-point Energies -706.307366 Eh
Sum of electronic and thermal Energies -706.292438 Eh
Sum of electronic and thermal Enthalpies -706.291494 Eh
Sum of electronic and thermal Free Energies -706.352233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4001 -0.3561 -4.5958 4.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0272 -90.2176 -89.5331 -0.6363 -8.2381 0.7968

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