GENERAL INFO

Title: 000137486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -668.467199286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8823 2.4600 -0.0018 4.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6379 -77.1949 -82.6114 10.2145 -0.0010 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -668.467202119 Eh
Zero-point correction 0.213749 Eh
Thermal correction to Energy 0.228406 Eh
Thermal correction to Enthalpy 0.229350 Eh
Thermal correction to Gibbs Free Energy 0.171280 Eh
Sum of electronic and zero-point Energies -668.253453 Eh
Sum of electronic and thermal Energies -668.238796 Eh
Sum of electronic and thermal Enthalpies -668.237852 Eh
Sum of electronic and thermal Free Energies -668.295922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9166 -2.4050 0.0018 4.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1593 -77.6209 -82.6114 -10.0689 0.0004 0.0087

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