GENERAL INFO

Title: 000028617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22938
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: -668.464093928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8702 -1.4417 -1.8223 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9424 -73.7231 -88.6722 7.7611 -7.1130 -0.6674

JOB |

Energies

Energy Value Units
SCF Done: -668.464098391 Eh
Zero-point correction 0.213815 Eh
Thermal correction to Energy 0.228183 Eh
Thermal correction to Enthalpy 0.229127 Eh
Thermal correction to Gibbs Free Energy 0.172523 Eh
Sum of electronic and zero-point Energies -668.250284 Eh
Sum of electronic and thermal Energies -668.235916 Eh
Sum of electronic and thermal Enthalpies -668.234971 Eh
Sum of electronic and thermal Free Energies -668.291576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8682 1.3838 -1.8676 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1921 -73.6465 -88.4649 8.1216 6.9556 0.2677

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