GENERAL INFO

Title: 000052366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.325161640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 -0.5031 -2.3337 2.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1647 -70.3074 -77.5749 -4.4585 -4.1726 4.1313

JOB |

Energies

Energy Value Units
SCF Done: -593.325103352 Eh
Zero-point correction 0.212583 Eh
Thermal correction to Energy 0.225607 Eh
Thermal correction to Enthalpy 0.226551 Eh
Thermal correction to Gibbs Free Energy 0.171448 Eh
Sum of electronic and zero-point Energies -593.112521 Eh
Sum of electronic and thermal Energies -593.099496 Eh
Sum of electronic and thermal Enthalpies -593.098552 Eh
Sum of electronic and thermal Free Energies -593.153655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3684 0.4666 2.3777 2.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5688 -74.7229 -72.7123 1.6829 -5.9971 -5.0753

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