GENERAL INFO

Title: 000003917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -630.376993884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 0.5014 -1.3320 1.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9113 -67.1691 -78.0414 -13.2119 -1.9846 -1.0639

JOB |

Energies

Energy Value Units
SCF Done: -630.376997634 Eh
Zero-point correction 0.209483 Eh
Thermal correction to Energy 0.223113 Eh
Thermal correction to Enthalpy 0.224057 Eh
Thermal correction to Gibbs Free Energy 0.169885 Eh
Sum of electronic and zero-point Energies -630.167515 Eh
Sum of electronic and thermal Energies -630.153885 Eh
Sum of electronic and thermal Enthalpies -630.152941 Eh
Sum of electronic and thermal Free Energies -630.207112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 -1.0299 -0.9802 1.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0406 -69.4238 -76.6653 -11.8679 7.5599 -3.3231

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