GENERAL INFO

Title: 000203429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120765
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: -593.294422037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 -2.6747 0.0201 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5746 -90.8987 -68.0387 5.1694 -0.0952 0.2079

JOB |

Energies

Energy Value Units
SCF Done: -593.294423066 Eh
Zero-point correction 0.210333 Eh
Thermal correction to Energy 0.222501 Eh
Thermal correction to Enthalpy 0.223445 Eh
Thermal correction to Gibbs Free Energy 0.170442 Eh
Sum of electronic and zero-point Energies -593.084090 Eh
Sum of electronic and thermal Energies -593.071922 Eh
Sum of electronic and thermal Enthalpies -593.070978 Eh
Sum of electronic and thermal Free Energies -593.123981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 -2.6697 0.0497 2.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4478 -90.7214 -68.0461 4.6389 -0.1427 0.4602

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