GENERAL INFO

Title: 000093513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65096
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: -630.354029440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5541 0.8670 -2.9641 8.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4681 -63.5551 -78.1335 12.9841 -2.2013 -2.4536

JOB |

Energies

Energy Value Units
SCF Done: -630.354026958 Eh
Zero-point correction 0.209607 Eh
Thermal correction to Energy 0.223499 Eh
Thermal correction to Enthalpy 0.224443 Eh
Thermal correction to Gibbs Free Energy 0.168096 Eh
Sum of electronic and zero-point Energies -630.144420 Eh
Sum of electronic and thermal Energies -630.130528 Eh
Sum of electronic and thermal Enthalpies -630.129584 Eh
Sum of electronic and thermal Free Energies -630.185931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5150 1.1081 2.9833 8.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0691 -64.0907 -78.3096 -14.6714 -2.5462 1.7398

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