GENERAL INFO

Title: 000154363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -994.669071599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6143 2.5382 1.3097 5.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9802 -118.1284 -142.0916 -11.3017 -2.9458 -3.6692

JOB |

Energies

Energy Value Units
SCF Done: -994.669051473 Eh
Zero-point correction 0.347945 Eh
Thermal correction to Energy 0.369113 Eh
Thermal correction to Enthalpy 0.370057 Eh
Thermal correction to Gibbs Free Energy 0.294063 Eh
Sum of electronic and zero-point Energies -994.321107 Eh
Sum of electronic and thermal Energies -994.299939 Eh
Sum of electronic and thermal Enthalpies -994.298995 Eh
Sum of electronic and thermal Free Energies -994.374988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4244 -2.8565 1.3085 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3969 -120.2329 -142.3432 -11.7090 2.9424 3.9701

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