GENERAL INFO

Title: 000023766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -648.556329962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2204 1.3234 -2.6409 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2716 -70.0758 -84.2274 -1.5880 -1.9206 -3.5726

JOB |

Energies

Energy Value Units
SCF Done: -648.556338000 Eh
Zero-point correction 0.228206 Eh
Thermal correction to Energy 0.242604 Eh
Thermal correction to Enthalpy 0.243548 Eh
Thermal correction to Gibbs Free Energy 0.185693 Eh
Sum of electronic and zero-point Energies -648.328132 Eh
Sum of electronic and thermal Energies -648.313734 Eh
Sum of electronic and thermal Enthalpies -648.312790 Eh
Sum of electronic and thermal Free Energies -648.370645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2706 1.5050 -2.5373 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8704 -70.0114 -84.8344 -2.1428 -1.4103 -2.4808

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