GENERAL INFO

Title: 000140236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.530106722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1386 1.2405 1.8555 2.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7747 -77.8101 -86.4850 -6.2410 -1.9287 -2.4106

JOB |

Energies

Energy Value Units
SCF Done: -632.530113631 Eh
Zero-point correction 0.238984 Eh
Thermal correction to Energy 0.253338 Eh
Thermal correction to Enthalpy 0.254282 Eh
Thermal correction to Gibbs Free Energy 0.196128 Eh
Sum of electronic and zero-point Energies -632.291130 Eh
Sum of electronic and thermal Energies -632.276776 Eh
Sum of electronic and thermal Enthalpies -632.275831 Eh
Sum of electronic and thermal Free Energies -632.333985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2543 -1.1076 1.9258 2.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8241 -78.5102 -86.9820 -5.7840 1.7235 2.1660

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