GENERAL INFO

Title: 000270963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.308295764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1020 -2.3497 2.3951 3.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2069 -64.9210 -83.1266 -5.4838 7.3689 1.9581

JOB |

Energies

Energy Value Units
SCF Done: -593.308366918 Eh
Zero-point correction 0.212453 Eh
Thermal correction to Energy 0.225378 Eh
Thermal correction to Enthalpy 0.226322 Eh
Thermal correction to Gibbs Free Energy 0.171755 Eh
Sum of electronic and zero-point Energies -593.095913 Eh
Sum of electronic and thermal Energies -593.082989 Eh
Sum of electronic and thermal Enthalpies -593.082045 Eh
Sum of electronic and thermal Free Energies -593.136612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4165 3.0443 1.3511 3.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5110 -67.4766 -77.6160 -7.9528 -5.6860 -5.8959

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