GENERAL INFO

Title: 000075625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -763.986650557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1365 -1.5127 0.6685 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7818 -103.2014 -99.6909 9.7466 -0.4159 -6.8421

JOB |

Energies

Energy Value Units
SCF Done: -763.986679280 Eh
Zero-point correction 0.269091 Eh
Thermal correction to Energy 0.285430 Eh
Thermal correction to Enthalpy 0.286375 Eh
Thermal correction to Gibbs Free Energy 0.222742 Eh
Sum of electronic and zero-point Energies -763.717588 Eh
Sum of electronic and thermal Energies -763.701249 Eh
Sum of electronic and thermal Enthalpies -763.700305 Eh
Sum of electronic and thermal Free Energies -763.763937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0960 1.6398 -0.5440 3.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6624 -101.9348 -100.4374 -9.9405 -0.4358 -6.8354

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