GENERAL INFO

Title: /CCSD(T)/cc-pVTZ/singlet SCP_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328288
Program: Gaussian 16 ES64L-G16RevC.01
Author: Avivi, Yuval
Formula: C7H10
Calculation type: Single point Structure
Method(s): UCCSD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -270.890548234 Eh

alpha-alpha T2 = 0.4855191197e-01 E2 = -0.1436548676e+00
alpha-beta T2 = 0.2840416708e+00 E2 = -0.9499849901e+00
beta-beta T2 = 0.4855191197e-01 E2 = -0.1436548676e+00
ANorm 0.1175221466e+01
E2 -0.1237294725e+01
EUMP2 -0.27212784295902e+03
Energy Value Units
HF -270.8905482 Eh
MP2 -272.127843 Eh
MP3 -272.1619012 Eh
MP4D -272.1886362 Eh
MP4DQ -272.153715 Eh
PUHF -270.8905482 Eh
PMP2-0 -272.127843 Eh
PMP3-0 -272.1619012 Eh
MP4SDQ -272.161892 Eh
CCSD -272.1608125 Eh
CCSD(T) -272.221214 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1036 -0.1998 0.0002 0.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9121 -43.5779 -42.9066 0.0069 0.0003 0.0005

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